[chore] Bump version to v2.17.0-dev

* outsource function to get idl for append mode

* Expose option to define function for idl by the user.

* clean up args

* add tests

* lint

.github/workflows/docs.yml

@@ -13,7 +13,7 @@ jobs:
       - name: Set up Python environment
         uses: actions/setup-python@v5
         with:
-          python-version: "3.10"
+          python-version: "3.12"
       - uses: actions/checkout@v4
       - name: Updated documentation
         run: |

.github/workflows/examples.yml

@@ -27,17 +27,17 @@ jobs:
         uses: actions/setup-python@v5
         with:
           python-version: ${{ matrix.python-version }}
+      - name: uv
+        uses: astral-sh/setup-uv@v5
 
       - name: Install
         run: |
           sudo apt-get update
           sudo apt-get install dvipng texlive-latex-extra texlive-fonts-recommended cm-super
-          python -m pip install --upgrade pip
-          pip install wheel
-          pip install .
-          pip install pytest
-          pip install nbmake
-          pip install -U matplotlib!=3.7.0 # Exclude version 3.7.0 of matplotlib as this breaks local imports of style files.
+          uv pip install wheel --system
+          uv pip install . --system
+          uv pip install pytest nbmake --system
+          uv pip install -U matplotlib!=3.7.0 --system # Exclude version 3.7.0 of matplotlib as this breaks local imports of style files.
 
       - name: Run tests
         run: pytest -vv --nbmake examples/*.ipynb

.github/workflows/flake8.yml

@@ -17,7 +17,7 @@ jobs:
       - name: Set up Python environment
         uses: actions/setup-python@v5
         with:
-          python-version: "3.10"
+          python-version: "3.12"
       - name: flake8 Lint
         uses: py-actions/flake8@v2
         with:

.github/workflows/pytest.yml

@@ -17,10 +17,12 @@ jobs:
       fail-fast: false
       matrix:
         os: [ubuntu-latest]
-        python-version: ["3.9", "3.10", "3.11", "3.12"]
+        python-version: ["3.10", "3.11", "3.12", "3.13", "3.14"]
         include:
           - os: macos-latest
-            python-version: "3.10"
+            python-version: "3.12"
+          - os: ubuntu-24.04-arm
+            python-version: "3.12"
 
     steps:
       - name: Checkout source
@@ -30,19 +32,20 @@ jobs:
         uses: actions/setup-python@v5
         with:
           python-version: ${{ matrix.python-version }}
+      - name: uv
+        uses: astral-sh/setup-uv@v5
 
       - name: Install
         run: |
-          python -m pip install --upgrade pip
-          pip install wheel
-          pip install .
-          pip install pytest
-          pip install pytest-cov
-          pip install pytest-benchmark
-          pip install hypothesis
-          pip install py
-          pip install pyarrow
-          pip freeze
+          uv pip install wheel --system
+          uv pip install . --system
+          uv pip install pytest pytest-cov pytest-benchmark hypothesis --system
+          uv pip freeze --system
 
-      - name: Run tests
+      - name: Run tests with -Werror
+        if: matrix.python-version != '3.14'
+        run: pytest --cov=pyerrors -vv -Werror
+
+      - name: Run tests without -Werror for python 3.14
+        if: matrix.python-version == '3.14'
         run: pytest --cov=pyerrors -vv

.github/workflows/release.yml

@@ -0,0 +1,58 @@
+name: Release
+
+on:
+  workflow_dispatch:
+  release:
+    types: [published]
+
+jobs:
+  build:
+    name: Build sdist and wheel
+    runs-on: ubuntu-latest
+    steps:
+    - uses: actions/checkout@v4
+      name: Checkout repository
+
+    - uses: actions/setup-python@v5
+      with:
+        python-version: "3.12"
+
+    - name: Install pypa/build
+      run: >-
+        python3 -m
+        pip install
+        build
+        --user
+
+    - name: Build wheel and source tarball
+      run: python3 -m build
+
+    - name: Upload artifacts
+      uses: actions/upload-artifact@v4
+      with:
+        name: python-package-distributions
+        path: dist/
+        if-no-files-found: error
+
+  publish:
+    needs: [build]
+    name: Upload to PyPI
+    runs-on: ubuntu-latest
+    environment:
+      name: pypi
+      url: https://pypi.org/p/pyerrors
+    permissions:
+      id-token: write
+
+    steps:
+      - name: Download artifacts
+        uses: actions/download-artifact@v4
+        with:
+          name: python-package-distributions
+          path: dist/
+
+      - name: Sanity check
+        run: ls -la dist/
+
+      - name: Publish to PyPI
+        uses: pypa/gh-action-pypi-publish@release/v1

.github/workflows/ruff.yml

@@ -0,0 +1,15 @@
+name: ruff
+on:
+  push:
+    branches:
+      - master
+      - develop
+  pull_request:
+jobs:
+  ruff:
+    runs-on: ubuntu-latest
+    steps:
+      - uses: actions/checkout@v4
+      - uses: astral-sh/ruff-action@v2
+        with:
+          src: "./pyerrors"

CHANGELOG.md

@@ -2,6 +2,50 @@
 
 All notable changes to this project will be documented in this file.
 
+## [2.16.0] - 2025-10-30
+
+### Added
+- Support for custom configuration number extraction in the sfcf input module.
+
+### Fixed
+- Calculation of expected chisquare in connection with priors.
+
+### Changed
+- Support for python<3.10 was dropped.
+
+## [2.15.1] - 2025-10-19
+
+### Fixed
+- Fixed handling of padding in Correlator prune method.
+
+## [2.15.0] - 2025-10-10
+
+### Added
+- Option to explicitly specify the number of fit parameters added.
+
+## [2.14.0] - 2025-03-09
+
+### Added
+- Explicit checks of the provided inverse matrix for correlated fits #259
+
+### Changed
+- Compute derivative for pow explicitly instead of relying on autograd. This results in a ~4x speedup for pow operations #246
+- More explicit exception types #248
+
+### Fixed
+- Removed the possibility to create an Obs from data on several replica #258
+- Fix range in `set_prange` #247
+- Fix ensemble name handling in sfcf input modules #253
+- Correct error message for fit shape mismatch #257
+
+## [2.13.0] - 2024-11-03
+
+### Added
+- Allow providing lower triangular matrix constructed from a Cholesky decomposition in least squares function for correlated fits.
+
+### Fixed
+- Corrected bug that prevented combined fits with multiple x-obs in some cases.
+
 ## [2.12.0] - 2024-08-22
 
 ### Changed

README.md

@@ -1,4 +1,4 @@
-[![pytest](https://github.com/fjosw/pyerrors/actions/workflows/pytest.yml/badge.svg)](https://github.com/fjosw/pyerrors/actions/workflows/pytest.yml) [![](https://img.shields.io/badge/python-3.9+-blue.svg)](https://www.python.org/downloads/) [![License: MIT](https://img.shields.io/badge/License-MIT-yellow.svg)](https://opensource.org/licenses/MIT) [![arXiv](https://img.shields.io/badge/arXiv-2209.14371-b31b1b.svg)](https://arxiv.org/abs/2209.14371) [![DOI](https://img.shields.io/badge/DOI-10.1016%2Fj.cpc.2023.108750-blue)](https://doi.org/10.1016/j.cpc.2023.108750)
+[![](https://img.shields.io/badge/python-3.10+-blue.svg)](https://www.python.org/downloads/) [![License: MIT](https://img.shields.io/badge/License-MIT-yellow.svg)](https://opensource.org/licenses/MIT) [![arXiv](https://img.shields.io/badge/arXiv-2209.14371-b31b1b.svg)](https://arxiv.org/abs/2209.14371) [![DOI](https://img.shields.io/badge/DOI-10.1016%2Fj.cpc.2023.108750-blue)](https://doi.org/10.1016/j.cpc.2023.108750)
 # pyerrors
 `pyerrors` is a python framework for error computation and propagation of Markov chain Monte Carlo data from lattice field theory and statistical mechanics simulations.
 
@@ -14,11 +14,6 @@ Install the most recent release using pip and [pypi](https://pypi.org/project/py
 python -m pip install pyerrors     # Fresh install
 python -m pip install -U pyerrors  # Update
 ```
-Install the most recent release using conda and [conda-forge](https://anaconda.org/conda-forge/pyerrors):
-```bash
-conda install -c conda-forge pyerrors  # Fresh install
-conda update -c conda-forge pyerrors   # Update
-```
 
 ## Contributing
 We appreciate all contributions to the code, the documentation and the examples. If you want to get involved please have a look at our [contribution guideline](https://github.com/fjosw/pyerrors/blob/develop/CONTRIBUTING.md).

examples/06_gevp.ipynb

@@ -151,7 +151,7 @@
     "\n",
     "$$C_{\\textrm{projected}}(t)=v_1^T \\underline{C}(t) v_2$$\n",
     "\n",
-    "If we choose the vectors to be $v_1=v_2=(0,1,0,0)$, we should get the same correlator as in the cell above. \n",
+    "If we choose the vectors to be $v_1=v_2=(1,0,0,0)$, we should get the same correlator as in the cell above. \n",
     "\n",
     "Thinking about it this way is usefull in the Context of the generalized eigenvalue problem (GEVP), used to find the source-sink combination, which best describes a certain energy eigenstate.\n",
     "A good introduction is found in https://arxiv.org/abs/0902.1265."

pyerrors/__init__.py

@@ -481,12 +481,12 @@ from .obs import *
 from .correlators import *
 from .fits import *
 from .misc import *
-from . import dirac
-from . import input
-from . import linalg
-from . import mpm
-from . import roots
-from . import integrate
-from . import special
+from . import dirac as dirac
+from . import input as input
+from . import linalg as linalg
+from . import mpm as mpm
+from . import roots as roots
+from . import integrate as integrate
+from . import special as special
 
-from .version import __version__
+from .version import __version__ as __version__

pyerrors/correlators.py

@@ -101,7 +101,7 @@ class Corr:
                 self.N = 1
             elif all([isinstance(item, np.ndarray) or item is None for item in data_input]) and any([isinstance(item, np.ndarray) for item in data_input]):
                 self.content = data_input
-                noNull = [a for a in self.content if not (a is None)]  # To check if the matrices are correct for all undefined elements
+                noNull = [a for a in self.content if a is not None]  # To check if the matrices are correct for all undefined elements
                 self.N = noNull[0].shape[0]
                 if self.N > 1 and noNull[0].shape[0] != noNull[0].shape[1]:
                     raise ValueError("Smearing matrices are not NxN.")
@@ -141,7 +141,7 @@ class Corr:
     def gamma_method(self, **kwargs):
         """Apply the gamma method to the content of the Corr."""
         for item in self.content:
-            if not (item is None):
+            if item is not None:
                 if self.N == 1:
                     item[0].gamma_method(**kwargs)
                 else:
@@ -159,7 +159,7 @@ class Corr:
         By default it will return the lowest source, which usually means unsmeared-unsmeared (0,0), but it does not have to
         """
         if self.N == 1:
-            raise Exception("Trying to project a Corr, that already has N=1.")
+            raise ValueError("Trying to project a Corr, that already has N=1.")
 
         if vector_l is None:
             vector_l, vector_r = np.asarray([1.] + (self.N - 1) * [0.]), np.asarray([1.] + (self.N - 1) * [0.])
@@ -167,16 +167,16 @@ class Corr:
             vector_r = vector_l
         if isinstance(vector_l, list) and not isinstance(vector_r, list):
             if len(vector_l) != self.T:
-                raise Exception("Length of vector list must be equal to T")
+                raise ValueError("Length of vector list must be equal to T")
             vector_r = [vector_r] * self.T
         if isinstance(vector_r, list) and not isinstance(vector_l, list):
             if len(vector_r) != self.T:
-                raise Exception("Length of vector list must be equal to T")
+                raise ValueError("Length of vector list must be equal to T")
             vector_l = [vector_l] * self.T
 
         if not isinstance(vector_l, list):
             if not vector_l.shape == vector_r.shape == (self.N,):
-                raise Exception("Vectors are of wrong shape!")
+                raise ValueError("Vectors are of wrong shape!")
             if normalize:
                 vector_l, vector_r = vector_l / np.sqrt((vector_l @ vector_l)), vector_r / np.sqrt(vector_r @ vector_r)
             newcontent = [None if _check_for_none(self, item) else np.asarray([vector_l.T @ item @ vector_r]) for item in self.content]
@@ -201,7 +201,7 @@ class Corr:
             Second index to be picked.
         """
         if self.N == 1:
-            raise Exception("Trying to pick item from projected Corr")
+            raise ValueError("Trying to pick item from projected Corr")
         newcontent = [None if (item is None) else item[i, j] for item in self.content]
         return Corr(newcontent)
 
@@ -212,8 +212,8 @@ class Corr:
         timeslice and the error on each timeslice.
         """
         if self.N != 1:
-            raise Exception("Can only make Corr[N=1] plottable")
-        x_list = [x for x in range(self.T) if not self.content[x] is None]
+            raise ValueError("Can only make Corr[N=1] plottable")
+        x_list = [x for x in range(self.T) if self.content[x] is not None]
         y_list = [y[0].value for y in self.content if y is not None]
         y_err_list = [y[0].dvalue for y in self.content if y is not None]
 
@@ -222,9 +222,9 @@ class Corr:
     def symmetric(self):
         """ Symmetrize the correlator around x0=0."""
         if self.N != 1:
-            raise Exception('symmetric cannot be safely applied to multi-dimensional correlators.')
+            raise ValueError('symmetric cannot be safely applied to multi-dimensional correlators.')
         if self.T % 2 != 0:
-            raise Exception("Can not symmetrize odd T")
+            raise ValueError("Can not symmetrize odd T")
 
         if self.content[0] is not None:
             if np.argmax(np.abs([o[0].value if o is not None else 0 for o in self.content])) != 0:
@@ -237,7 +237,7 @@ class Corr:
             else:
                 newcontent.append(0.5 * (self.content[t] + self.content[self.T - t]))
         if (all([x is None for x in newcontent])):
-            raise Exception("Corr could not be symmetrized: No redundant values")
+            raise ValueError("Corr could not be symmetrized: No redundant values")
         return Corr(newcontent, prange=self.prange)
 
     def anti_symmetric(self):
@@ -245,7 +245,7 @@ class Corr:
         if self.N != 1:
             raise TypeError('anti_symmetric cannot be safely applied to multi-dimensional correlators.')
         if self.T % 2 != 0:
-            raise Exception("Can not symmetrize odd T")
+            raise ValueError("Can not symmetrize odd T")
 
         test = 1 * self
         test.gamma_method()
@@ -259,7 +259,7 @@ class Corr:
             else:
                 newcontent.append(0.5 * (self.content[t] - self.content[self.T - t]))
         if (all([x is None for x in newcontent])):
-            raise Exception("Corr could not be symmetrized: No redundant values")
+            raise ValueError("Corr could not be symmetrized: No redundant values")
         return Corr(newcontent, prange=self.prange)
 
     def is_matrix_symmetric(self):
@@ -292,7 +292,7 @@ class Corr:
     def matrix_symmetric(self):
         """Symmetrizes the correlator matrices on every timeslice."""
         if self.N == 1:
-            raise Exception("Trying to symmetrize a correlator matrix, that already has N=1.")
+            raise ValueError("Trying to symmetrize a correlator matrix, that already has N=1.")
         if self.is_matrix_symmetric():
             return 1.0 * self
         else:
@@ -336,10 +336,10 @@ class Corr:
         '''
 
         if self.N == 1:
-            raise Exception("GEVP methods only works on correlator matrices and not single correlators.")
+            raise ValueError("GEVP methods only works on correlator matrices and not single correlators.")
         if ts is not None:
             if (ts <= t0):
-                raise Exception("ts has to be larger than t0.")
+                raise ValueError("ts has to be larger than t0.")
 
         if "sorted_list" in kwargs:
             warnings.warn("Argument 'sorted_list' is deprecated, use 'sort' instead.", DeprecationWarning)
@@ -371,9 +371,9 @@ class Corr:
 
         if sort is None:
             if (ts is None):
-                raise Exception("ts is required if sort=None.")
+                raise ValueError("ts is required if sort=None.")
             if (self.content[t0] is None) or (self.content[ts] is None):
-                raise Exception("Corr not defined at t0/ts.")
+                raise ValueError("Corr not defined at t0/ts.")
             Gt = _get_mat_at_t(ts)
             reordered_vecs = _GEVP_solver(Gt, G0, method=method, chol_inv=chol_inv)
             if kwargs.get('auto_gamma', False) and vector_obs:
@@ -391,14 +391,14 @@ class Corr:
                     all_vecs.append(None)
             if sort == "Eigenvector":
                 if ts is None:
-                    raise Exception("ts is required for the Eigenvector sorting method.")
+                    raise ValueError("ts is required for the Eigenvector sorting method.")
                 all_vecs = _sort_vectors(all_vecs, ts)
 
             reordered_vecs = [[v[s] if v is not None else None for v in all_vecs] for s in range(self.N)]
             if kwargs.get('auto_gamma', False) and vector_obs:
                 [[[o.gm() for o in evn] for evn in ev if evn is not None] for ev in reordered_vecs]
         else:
-            raise Exception("Unknown value for 'sort'. Choose 'Eigenvalue', 'Eigenvector' or None.")
+            raise ValueError("Unknown value for 'sort'. Choose 'Eigenvalue', 'Eigenvector' or None.")
 
         if "state" in kwargs:
             return reordered_vecs[kwargs.get("state")]
@@ -435,7 +435,7 @@ class Corr:
         """
 
         if self.N != 1:
-            raise Exception("Multi-operator Prony not implemented!")
+            raise NotImplementedError("Multi-operator Prony not implemented!")
 
         array = np.empty([N, N], dtype="object")
         new_content = []
@@ -502,7 +502,7 @@ class Corr:
             correlator or a Corr of same length.
         """
         if self.N != 1:
-            raise Exception("Only one-dimensional correlators can be safely correlated.")
+            raise ValueError("Only one-dimensional correlators can be safely correlated.")
         new_content = []
         for x0, t_slice in enumerate(self.content):
             if _check_for_none(self, t_slice):
@@ -516,7 +516,7 @@ class Corr:
                 elif isinstance(partner, Obs):  # Should this include CObs?
                     new_content.append(np.array([correlate(o, partner) for o in t_slice]))
                 else:
-                    raise Exception("Can only correlate with an Obs or a Corr.")
+                    raise TypeError("Can only correlate with an Obs or a Corr.")
 
         return Corr(new_content)
 
@@ -583,7 +583,7 @@ class Corr:
             Available choice: symmetric, forward, backward, improved, log, default: symmetric
         """
         if self.N != 1:
-            raise Exception("deriv only implemented for one-dimensional correlators.")
+            raise ValueError("deriv only implemented for one-dimensional correlators.")
         if variant == "symmetric":
             newcontent = []
             for t in range(1, self.T - 1):
@@ -592,7 +592,7 @@ class Corr:
                 else:
                     newcontent.append(0.5 * (self.content[t + 1] - self.content[t - 1]))
             if (all([x is None for x in newcontent])):
-                raise Exception('Derivative is undefined at all timeslices')
+                raise ValueError('Derivative is undefined at all timeslices')
             return Corr(newcontent, padding=[1, 1])
         elif variant == "forward":
             newcontent = []
@@ -602,7 +602,7 @@ class Corr:
                 else:
                     newcontent.append(self.content[t + 1] - self.content[t])
             if (all([x is None for x in newcontent])):
-                raise Exception("Derivative is undefined at all timeslices")
+                raise ValueError("Derivative is undefined at all timeslices")
             return Corr(newcontent, padding=[0, 1])
         elif variant == "backward":
             newcontent = []
@@ -612,7 +612,7 @@ class Corr:
                 else:
                     newcontent.append(self.content[t] - self.content[t - 1])
             if (all([x is None for x in newcontent])):
-                raise Exception("Derivative is undefined at all timeslices")
+                raise ValueError("Derivative is undefined at all timeslices")
             return Corr(newcontent, padding=[1, 0])
         elif variant == "improved":
             newcontent = []
@@ -622,7 +622,7 @@ class Corr:
                 else:
                     newcontent.append((1 / 12) * (self.content[t - 2] - 8 * self.content[t - 1] + 8 * self.content[t + 1] - self.content[t + 2]))
             if (all([x is None for x in newcontent])):
-                raise Exception('Derivative is undefined at all timeslices')
+                raise ValueError('Derivative is undefined at all timeslices')
             return Corr(newcontent, padding=[2, 2])
         elif variant == 'log':
             newcontent = []
@@ -632,11 +632,11 @@ class Corr:
                 else:
                     newcontent.append(np.log(self.content[t]))
             if (all([x is None for x in newcontent])):
-                raise Exception("Log is undefined at all timeslices")
+                raise ValueError("Log is undefined at all timeslices")
             logcorr = Corr(newcontent)
             return self * logcorr.deriv('symmetric')
         else:
-            raise Exception("Unknown variant.")
+            raise ValueError("Unknown variant.")
 
     def second_deriv(self, variant="symmetric"):
         r"""Return the second derivative of the correlator with respect to x0.
@@ -656,7 +656,7 @@ class Corr:
                     $$f(x) = \tilde{\partial}^2_0 log(f(x_0))+(\tilde{\partial}_0 log(f(x_0)))^2$$
         """
         if self.N != 1:
-            raise Exception("second_deriv only implemented for one-dimensional correlators.")
+            raise ValueError("second_deriv only implemented for one-dimensional correlators.")
         if variant == "symmetric":
             newcontent = []
             for t in range(1, self.T - 1):
@@ -665,7 +665,7 @@ class Corr:
                 else:
                     newcontent.append((self.content[t + 1] - 2 * self.content[t] + self.content[t - 1]))
             if (all([x is None for x in newcontent])):
-                raise Exception("Derivative is undefined at all timeslices")
+                raise ValueError("Derivative is undefined at all timeslices")
             return Corr(newcontent, padding=[1, 1])
         elif variant == "big_symmetric":
             newcontent = []
@@ -675,7 +675,7 @@ class Corr:
                 else:
                     newcontent.append((self.content[t + 2] - 2 * self.content[t] + self.content[t - 2]) / 4)
             if (all([x is None for x in newcontent])):
-                raise Exception("Derivative is undefined at all timeslices")
+                raise ValueError("Derivative is undefined at all timeslices")
             return Corr(newcontent, padding=[2, 2])
         elif variant == "improved":
             newcontent = []
@@ -685,7 +685,7 @@ class Corr:
                 else:
                     newcontent.append((1 / 12) * (-self.content[t + 2] + 16 * self.content[t + 1] - 30 * self.content[t] + 16 * self.content[t - 1] - self.content[t - 2]))
             if (all([x is None for x in newcontent])):
-                raise Exception("Derivative is undefined at all timeslices")
+                raise ValueError("Derivative is undefined at all timeslices")
             return Corr(newcontent, padding=[2, 2])
         elif variant == 'log':
             newcontent = []
@@ -695,11 +695,11 @@ class Corr:
                 else:
                     newcontent.append(np.log(self.content[t]))
             if (all([x is None for x in newcontent])):
-                raise Exception("Log is undefined at all timeslices")
+                raise ValueError("Log is undefined at all timeslices")
             logcorr = Corr(newcontent)
             return self * (logcorr.second_deriv('symmetric') + (logcorr.deriv('symmetric'))**2)
         else:
-            raise Exception("Unknown variant.")
+            raise ValueError("Unknown variant.")
 
     def m_eff(self, variant='log', guess=1.0):
         """Returns the effective mass of the correlator as correlator object
@@ -728,7 +728,7 @@ class Corr:
                 else:
                     newcontent.append(self.content[t] / self.content[t + 1])
             if (all([x is None for x in newcontent])):
-                raise Exception('m_eff is undefined at all timeslices')
+                raise ValueError('m_eff is undefined at all timeslices')
 
             return np.log(Corr(newcontent, padding=[0, 1]))
 
@@ -742,7 +742,7 @@ class Corr:
                 else:
                     newcontent.append(self.content[t - 1] / self.content[t + 1])
             if (all([x is None for x in newcontent])):
-                raise Exception('m_eff is undefined at all timeslices')
+                raise ValueError('m_eff is undefined at all timeslices')
 
             return np.log(Corr(newcontent, padding=[1, 1])) / 2
 
@@ -767,7 +767,7 @@ class Corr:
                 else:
                     newcontent.append(np.abs(find_root(self.content[t][0] / self.content[t + 1][0], root_function, guess=guess)))
             if (all([x is None for x in newcontent])):
-                raise Exception('m_eff is undefined at all timeslices')
+                raise ValueError('m_eff is undefined at all timeslices')
 
             return Corr(newcontent, padding=[0, 1])
 
@@ -779,11 +779,11 @@ class Corr:
                 else:
                     newcontent.append((self.content[t + 1] + self.content[t - 1]) / (2 * self.content[t]))
             if (all([x is None for x in newcontent])):
-                raise Exception("m_eff is undefined at all timeslices")
+                raise ValueError("m_eff is undefined at all timeslices")
             return np.arccosh(Corr(newcontent, padding=[1, 1]))
 
         else:
-            raise Exception('Unknown variant.')
+            raise ValueError('Unknown variant.')
 
     def fit(self, function, fitrange=None, silent=False, **kwargs):
         r'''Fits function to the data
@@ -801,7 +801,7 @@ class Corr:
             Decides whether output is printed to the standard output.
         '''
         if self.N != 1:
-            raise Exception("Correlator must be projected before fitting")
+            raise ValueError("Correlator must be projected before fitting")
 
         if fitrange is None:
             if self.prange:
@@ -810,12 +810,12 @@ class Corr:
                 fitrange = [0, self.T - 1]
         else:
             if not isinstance(fitrange, list):
-                raise Exception("fitrange has to be a list with two elements")
+                raise TypeError("fitrange has to be a list with two elements")
             if len(fitrange) != 2:
-                raise Exception("fitrange has to have exactly two elements [fit_start, fit_stop]")
+                raise ValueError("fitrange has to have exactly two elements [fit_start, fit_stop]")
 
-        xs = np.array([x for x in range(fitrange[0], fitrange[1] + 1) if not self.content[x] is None])
-        ys = np.array([self.content[x][0] for x in range(fitrange[0], fitrange[1] + 1) if not self.content[x] is None])
+        xs = np.array([x for x in range(fitrange[0], fitrange[1] + 1) if self.content[x] is not None])
+        ys = np.array([self.content[x][0] for x in range(fitrange[0], fitrange[1] + 1) if self.content[x] is not None])
         result = least_squares(xs, ys, function, silent=silent, **kwargs)
         return result
 
@@ -840,9 +840,9 @@ class Corr:
             else:
                 raise Exception("no plateau range provided")
         if self.N != 1:
-            raise Exception("Correlator must be projected before getting a plateau.")
+            raise ValueError("Correlator must be projected before getting a plateau.")
         if (all([self.content[t] is None for t in range(plateau_range[0], plateau_range[1] + 1)])):
-            raise Exception("plateau is undefined at all timeslices in plateaurange.")
+            raise ValueError("plateau is undefined at all timeslices in plateaurange.")
         if auto_gamma:
             self.gamma_method()
         if method == "fit":
@@ -854,16 +854,16 @@ class Corr:
             return returnvalue
 
         else:
-            raise Exception("Unsupported plateau method: " + method)
+            raise ValueError("Unsupported plateau method: " + method)
 
     def set_prange(self, prange):
         """Sets the attribute prange of the Corr object."""
         if not len(prange) == 2:
-            raise Exception("prange must be a list or array with two values")
+            raise ValueError("prange must be a list or array with two values")
         if not ((isinstance(prange[0], int)) and (isinstance(prange[1], int))):
-            raise Exception("Start and end point must be integers")
-        if not (0 <= prange[0] <= self.T and 0 <= prange[1] <= self.T and prange[0] < prange[1]):
-            raise Exception("Start and end point must define a range in the interval 0,T")
+            raise TypeError("Start and end point must be integers")
+        if not (0 <= prange[0] <= self.T and 0 <= prange[1] <= self.T and prange[0] <= prange[1]):
+            raise ValueError("Start and end point must define a range in the interval 0,T")
 
         self.prange = prange
         return
@@ -900,7 +900,7 @@ class Corr:
             Optional title of the figure.
         """
         if self.N != 1:
-            raise Exception("Correlator must be projected before plotting")
+            raise ValueError("Correlator must be projected before plotting")
 
         if auto_gamma:
             self.gamma_method()
@@ -941,7 +941,7 @@ class Corr:
                         hide_from = None
                     ax1.errorbar(x[:hide_from], y[:hide_from], y_err[:hide_from], label=corr.tag, mfc=plt.rcParams['axes.facecolor'])
             else:
-                raise Exception("'comp' must be a correlator or a list of correlators.")
+                raise TypeError("'comp' must be a correlator or a list of correlators.")
 
         if plateau:
             if isinstance(plateau, Obs):
@@ -950,14 +950,14 @@ class Corr:
                 ax1.axhline(y=plateau.value, linewidth=2, color=plt.rcParams['text.color'], alpha=0.6, marker=',', ls='--', label=str(plateau))
                 ax1.axhspan(plateau.value - plateau.dvalue, plateau.value + plateau.dvalue, alpha=0.25, color=plt.rcParams['text.color'], ls='-')
             else:
-                raise Exception("'plateau' must be an Obs")
+                raise TypeError("'plateau' must be an Obs")
 
         if references:
             if isinstance(references, list):
                 for ref in references:
                     ax1.axhline(y=ref, linewidth=1, color=plt.rcParams['text.color'], alpha=0.6, marker=',', ls='--')
             else:
-                raise Exception("'references' must be a list of floating pint values.")
+                raise TypeError("'references' must be a list of floating pint values.")
 
         if self.prange:
             ax1.axvline(self.prange[0], 0, 1, ls='-', marker=',', color="black", zorder=0)
@@ -991,7 +991,7 @@ class Corr:
             if isinstance(save, str):
                 fig.savefig(save, bbox_inches='tight')
             else:
-                raise Exception("'save' has to be a string.")
+                raise TypeError("'save' has to be a string.")
 
     def spaghetti_plot(self, logscale=True):
         """Produces a spaghetti plot of the correlator suited to monitor exceptional configurations.
@@ -1002,7 +1002,7 @@ class Corr:
             Determines whether the scale of the y-axis is logarithmic or standard.
         """
         if self.N != 1:
-            raise Exception("Correlator needs to be projected first.")
+            raise ValueError("Correlator needs to be projected first.")
 
         mc_names = list(set([item for sublist in [sum(map(o[0].e_content.get, o[0].mc_names), []) for o in self.content if o is not None] for item in sublist]))
         x0_vals = [n for (n, o) in zip(np.arange(self.T), self.content) if o is not None]
@@ -1044,7 +1044,7 @@ class Corr:
         elif datatype == "pickle":
             dump_object(self, filename, **kwargs)
         else:
-            raise Exception("Unknown datatype " + str(datatype))
+            raise ValueError("Unknown datatype " + str(datatype))
 
     def print(self, print_range=None):
         print(self.__repr__(print_range))
@@ -1094,7 +1094,7 @@ class Corr:
     def __add__(self, y):
         if isinstance(y, Corr):
             if ((self.N != y.N) or (self.T != y.T)):
-                raise Exception("Addition of Corrs with different shape")
+                raise ValueError("Addition of Corrs with different shape")
             newcontent = []
             for t in range(self.T):
                 if _check_for_none(self, self.content[t]) or _check_for_none(y, y.content[t]):
@@ -1122,7 +1122,7 @@ class Corr:
     def __mul__(self, y):
         if isinstance(y, Corr):
             if not ((self.N == 1 or y.N == 1 or self.N == y.N) and self.T == y.T):
-                raise Exception("Multiplication of Corr object requires N=N or N=1 and T=T")
+                raise ValueError("Multiplication of Corr object requires N=N or N=1 and T=T")
             newcontent = []
             for t in range(self.T):
                 if _check_for_none(self, self.content[t]) or _check_for_none(y, y.content[t]):
@@ -1193,7 +1193,7 @@ class Corr:
     def __truediv__(self, y):
         if isinstance(y, Corr):
             if not ((self.N == 1 or y.N == 1 or self.N == y.N) and self.T == y.T):
-                raise Exception("Multiplication of Corr object requires N=N or N=1 and T=T")
+                raise ValueError("Multiplication of Corr object requires N=N or N=1 and T=T")
             newcontent = []
             for t in range(self.T):
                 if _check_for_none(self, self.content[t]) or _check_for_none(y, y.content[t]):
@@ -1207,16 +1207,16 @@ class Corr:
                     newcontent[t] = None
 
             if all([item is None for item in newcontent]):
-                raise Exception("Division returns completely undefined correlator")
+                raise ValueError("Division returns completely undefined correlator")
             return Corr(newcontent)
 
         elif isinstance(y, (Obs, CObs)):
             if isinstance(y, Obs):
                 if y.value == 0:
-                    raise Exception('Division by zero will return undefined correlator')
+                    raise ValueError('Division by zero will return undefined correlator')
             if isinstance(y, CObs):
                 if y.is_zero():
-                    raise Exception('Division by zero will return undefined correlator')
+                    raise ValueError('Division by zero will return undefined correlator')
 
             newcontent = []
             for t in range(self.T):
@@ -1228,7 +1228,7 @@ class Corr:
 
         elif isinstance(y, (int, float)):
             if y == 0:
-                raise Exception('Division by zero will return undefined correlator')
+                raise ValueError('Division by zero will return undefined correlator')
             newcontent = []
             for t in range(self.T):
                 if _check_for_none(self, self.content[t]):
@@ -1284,7 +1284,7 @@ class Corr:
                 if np.isnan(tmp_sum.value):
                     newcontent[t] = None
         if all([item is None for item in newcontent]):
-            raise Exception('Operation returns undefined correlator')
+            raise ValueError('Operation returns undefined correlator')
         return Corr(newcontent)
 
     def sin(self):
@@ -1392,26 +1392,28 @@ class Corr:
         '''
 
         if self.N == 1:
-            raise Exception('Method cannot be applied to one-dimensional correlators.')
+            raise ValueError('Method cannot be applied to one-dimensional correlators.')
         if basematrix is None:
             basematrix = self
         if Ntrunc >= basematrix.N:
-            raise Exception('Cannot truncate using Ntrunc <= %d' % (basematrix.N))
+            raise ValueError('Cannot truncate using Ntrunc <= %d' % (basematrix.N))
         if basematrix.N != self.N:
-            raise Exception('basematrix and targetmatrix have to be of the same size.')
+            raise ValueError('basematrix and targetmatrix have to be of the same size.')
 
         evecs = basematrix.GEVP(t0proj, tproj, sort=None)[:Ntrunc]
 
         tmpmat = np.empty((Ntrunc, Ntrunc), dtype=object)
         rmat = []
         for t in range(basematrix.T):
-            for i in range(Ntrunc):
-                for j in range(Ntrunc):
-                    tmpmat[i][j] = evecs[i].T @ self[t] @ evecs[j]
-            rmat.append(np.copy(tmpmat))
+            if self.content[t] is None:
+                rmat.append(None)
+            else:
+                for i in range(Ntrunc):
+                    for j in range(Ntrunc):
+                        tmpmat[i][j] = evecs[i].T @ self[t] @ evecs[j]
+                rmat.append(np.copy(tmpmat))
 
-        newcontent = [None if (self.content[t] is None) else rmat[t] for t in range(self.T)]
-        return Corr(newcontent)
+        return Corr(rmat)
 
 
 def _sort_vectors(vec_set_in, ts):

pyerrors/dirac.py

@@ -34,7 +34,7 @@ def epsilon_tensor(i, j, k):
     """
     test_set = set((i, j, k))
     if not (test_set <= set((1, 2, 3)) or test_set <= set((0, 1, 2))):
-        raise Exception("Unexpected input", i, j, k)
+        raise ValueError("Unexpected input", i, j, k)
 
     return (i - j) * (j - k) * (k - i) / 2
 
@@ -52,7 +52,7 @@ def epsilon_tensor_rank4(i, j, k, o):
     """
     test_set = set((i, j, k, o))
     if not (test_set <= set((1, 2, 3, 4)) or test_set <= set((0, 1, 2, 3))):
-        raise Exception("Unexpected input", i, j, k, o)
+        raise ValueError("Unexpected input", i, j, k, o)
 
     return (i - j) * (j - k) * (k - i) * (i - o) * (j - o) * (o - k) / 12
 
@@ -92,5 +92,5 @@ def Grid_gamma(gamma_tag):
     elif gamma_tag == 'SigmaZT':
         g = 0.5 * (gamma[2] @ gamma[3] - gamma[3] @ gamma[2])
     else:
-        raise Exception('Unkown gamma structure', gamma_tag)
+        raise ValueError('Unkown gamma structure', gamma_tag)
     return g

pyerrors/fits.py

@@ -14,7 +14,7 @@ from autograd import hessian as auto_hessian
 from autograd import elementwise_grad as egrad
 from numdifftools import Jacobian as num_jacobian
 from numdifftools import Hessian as num_hessian
-from .obs import Obs, derived_observable, covariance, cov_Obs
+from .obs import Obs, derived_observable, covariance, cov_Obs, invert_corr_cov_cholesky
 
 
 class Fit_result(Sequence):
@@ -131,7 +131,7 @@ def least_squares(x, y, func, priors=None, silent=False, **kwargs):
         Obs (e.g. results from a previous fit) or strings containing a value and an error formatted like
         0.548(23), 500(40) or 0.5(0.4)
     silent : bool, optional
-        If true all output to the console is omitted (default False).
+        If True all output to the console is omitted (default False).
     initial_guess : list
         can provide an initial guess for the input parameters. Relevant for
         non-linear fits with many parameters. In case of correlated fits the guess is used to perform
@@ -139,10 +139,10 @@ def least_squares(x, y, func, priors=None, silent=False, **kwargs):
     method : str, optional
         can be used to choose an alternative method for the minimization of chisquare.
         The possible methods are the ones which can be used for scipy.optimize.minimize and
-        migrad of iminuit. If no method is specified, Levenberg-Marquard is used.
+        migrad of iminuit. If no method is specified, Levenberg–Marquardt is used.
         Reliable alternatives are migrad, Powell and Nelder-Mead.
     tol: float, optional
-        can be used (only for combined fits and methods other than Levenberg-Marquard) to set the tolerance for convergence
+        can be used (only for combined fits and methods other than Levenberg–Marquardt) to set the tolerance for convergence
         to a different value to either speed up convergence at the cost of a larger error on the fitted parameters (and possibly
         invalid estimates for parameter uncertainties) or smaller values to get more accurate parameter values
         The stopping criterion depends on the method, e.g. migrad: edm_max = 0.002 * tol * errordef (EDM criterion: edm < edm_max)
@@ -151,6 +151,14 @@ def least_squares(x, y, func, priors=None, silent=False, **kwargs):
         For details about how the covariance matrix is estimated see `pyerrors.obs.covariance`.
         In practice the correlation matrix is Cholesky decomposed and inverted (instead of the covariance matrix).
         This procedure should be numerically more stable as the correlation matrix is typically better conditioned (Jacobi preconditioning).
+    inv_chol_cov_matrix [array,list], optional
+        array: shape = (number of y values) X (number of y values)
+        list:   for an uncombined fit: [""]
+                for a combined fit: list of keys belonging to the corr_matrix saved in the array, must be the same as the keys of the y dict in alphabetical order
+        If correlated_fit=True is set as well, can provide an inverse covariance matrix (y errors, dy_f included!) of your own choosing for a correlated fit.
+        The matrix must be a lower triangular matrix constructed from a Cholesky decomposition: The function invert_corr_cov_cholesky(corr, inverrdiag) can be
+        used to construct it from a correlation matrix (corr) and the errors dy_f of the data points (inverrdiag = np.diag(1 / np.asarray(dy_f))). For the correct
+        ordering the correlation matrix (corr) can be sorted via the function sort_corr(corr, kl, yd) where kl is the list of keys and yd the y dict.
     expected_chisquare : bool
         If True estimates the expected chisquare which is
         corrected by effects caused by correlated input data (default False).
@@ -160,11 +168,65 @@ def least_squares(x, y, func, priors=None, silent=False, **kwargs):
         If True, a quantile-quantile plot of the fit result is generated (default False).
     num_grad : bool
         Use numerical differentation instead of automatic differentiation to perform the error propagation (default False).
+    n_parms : int, optional
+        Number of fit parameters. Overrides automatic detection of parameter count.
+        Useful when autodetection fails. Must match the length of initial_guess or priors (if provided).
 
     Returns
     -------
     output : Fit_result
         Parameters and information on the fitted result.
+    Examples
+    ------
+    >>> # Example of a correlated (correlated_fit = True, inv_chol_cov_matrix handed over) combined fit, based on a randomly generated data set
+    >>> import numpy as np
+    >>> from scipy.stats import norm
+    >>> from scipy.linalg import cholesky
+    >>> import pyerrors as pe
+    >>> # generating the random data set
+    >>> num_samples = 400
+    >>> N = 3
+    >>> x = np.arange(N)
+    >>> x1 = norm.rvs(size=(N, num_samples)) # generate random numbers
+    >>> x2 = norm.rvs(size=(N, num_samples)) # generate random numbers
+    >>> r = r1 = r2 = np.zeros((N, N))
+    >>> y = {}
+    >>> for i in range(N):
+    >>>    for j in range(N):
+    >>>        r[i, j] = np.exp(-0.8 * np.fabs(i - j)) # element in correlation matrix
+    >>> errl = np.sqrt([3.4, 2.5, 3.6]) # set y errors
+    >>> for i in range(N):
+    >>>    for j in range(N):
+    >>>        r[i, j] *= errl[i] * errl[j] # element in covariance matrix
+    >>> c = cholesky(r, lower=True)
+    >>> y = {'a': np.dot(c, x1), 'b': np.dot(c, x2)} # generate y data with the covariance matrix defined
+    >>> # random data set has been generated, now the dictionaries and the inverse covariance matrix to be handed over are built
+    >>> x_dict = {}
+    >>> y_dict = {}
+    >>> chol_inv_dict = {}
+    >>> data = []
+    >>> for key in y.keys():
+    >>>    x_dict[key] = x
+    >>>    for i in range(N):
+    >>>        data.append(pe.Obs([[i + 1 + o for o in y[key][i]]], ['ens'])) # generate y Obs from the y data
+    >>>    [o.gamma_method() for o in data]
+    >>>    corr = pe.covariance(data, correlation=True)
+    >>>    inverrdiag = np.diag(1 / np.asarray([o.dvalue for o in data]))
+    >>>    chol_inv = pe.obs.invert_corr_cov_cholesky(corr, inverrdiag) # gives form of the inverse covariance matrix needed for the combined correlated fit below
+    >>> y_dict = {'a': data[:3], 'b': data[3:]}
+    >>> # common fit parameter p[0] in combined fit
+    >>> def fit1(p, x):
+    >>>    return p[0] + p[1] * x
+    >>> def fit2(p, x):
+    >>>    return p[0] + p[2] * x
+    >>> fitf_dict = {'a': fit1, 'b':fit2}
+    >>> fitp_inv_cov_combined_fit = pe.least_squares(x_dict,y_dict, fitf_dict, correlated_fit = True, inv_chol_cov_matrix = [chol_inv,['a','b']])
+    Fit with 3 parameters
+    Method: Levenberg-Marquardt
+    `ftol` termination condition is satisfied.
+    chisquare/d.o.f.: 0.5388013574561786 # random
+    fit parameters [1.11897846 0.96361162 0.92325319] # random
+
     '''
     output = Fit_result()
 
@@ -197,7 +259,7 @@ def least_squares(x, y, func, priors=None, silent=False, **kwargs):
     if sorted(list(funcd.keys())) != key_ls:
         raise ValueError('x and func dictionaries do not contain the same keys.')
 
-    x_all = np.concatenate([np.array(xd[key]) for key in key_ls])
+    x_all = np.concatenate([np.array(xd[key]).transpose() for key in key_ls]).transpose()
     y_all = np.concatenate([np.array(yd[key]) for key in key_ls])
 
     y_f = [o.value for o in y_all]
@@ -210,31 +272,43 @@ def least_squares(x, y, func, priors=None, silent=False, **kwargs):
         raise Exception("No y errors available, run the gamma method first.")
 
     # number of fit parameters
-    n_parms_ls = []
-    for key in key_ls:
-        if not callable(funcd[key]):
-            raise TypeError('func (key=' + key + ') is not a function.')
-        if np.asarray(xd[key]).shape[-1] != len(yd[key]):
-            raise ValueError('x and y input (key=' + key + ') do not have the same length')
-        for n_loc in range(100):
-            try:
-                funcd[key](np.arange(n_loc), x_all.T[0])
-            except TypeError:
-                continue
-            except IndexError:
-                continue
+    if 'n_parms' in kwargs:
+        n_parms = kwargs.get('n_parms')
+        if not isinstance(n_parms, int):
+            raise TypeError(
+                f"'n_parms' must be an integer, got {n_parms!r} "
+                f"of type {type(n_parms).__name__}."
+            )
+        if n_parms <= 0:
+            raise ValueError(
+                f"'n_parms' must be a positive integer, got {n_parms}."
+            )
+    else:
+        n_parms_ls = []
+        for key in key_ls:
+            if not callable(funcd[key]):
+                raise TypeError('func (key=' + key + ') is not a function.')
+            if np.asarray(xd[key]).shape[-1] != len(yd[key]):
+                raise ValueError('x and y input (key=' + key + ') do not have the same length')
+            for n_loc in range(100):
+                try:
+                    funcd[key](np.arange(n_loc), x_all.T[0])
+                except TypeError:
+                    continue
+                except IndexError:
+                    continue
+                else:
+                    break
             else:
-                break
-        else:
-            raise RuntimeError("Fit function (key=" + key + ") is not valid.")
-        n_parms_ls.append(n_loc)
+                raise RuntimeError("Fit function (key=" + key + ") is not valid.")
+            n_parms_ls.append(n_loc)
 
-    n_parms = max(n_parms_ls)
+        n_parms = max(n_parms_ls)
 
     if len(key_ls) > 1:
         for key in key_ls:
             if np.asarray(yd[key]).shape != funcd[key](np.arange(n_parms), xd[key]).shape:
-                raise ValueError(f"Fit function {key} returns the wrong shape ({funcd[key](np.arange(n_parms), xd[key]).shape} instead of {xd[key].shape})\nIf the fit function is just a constant you could try adding x*0 to get the correct shape.")
+                raise ValueError(f"Fit function {key} returns the wrong shape ({funcd[key](np.arange(n_parms), xd[key]).shape} instead of {np.asarray(yd[key]).shape})\nIf the fit function is just a constant you could try adding x*0 to get the correct shape.")
 
     if not silent:
         print('Fit with', n_parms, 'parameter' + 's' * (n_parms > 1))
@@ -297,15 +371,21 @@ def least_squares(x, y, func, priors=None, silent=False, **kwargs):
         return anp.sum(general_chisqfunc_uncorr(p, y_f, p_f) ** 2)
 
     if kwargs.get('correlated_fit') is True:
-        corr = covariance(y_all, correlation=True, **kwargs)
-        covdiag = np.diag(1 / np.asarray(dy_f))
-        condn = np.linalg.cond(corr)
-        if condn > 0.1 / np.finfo(float).eps:
-            raise Exception(f"Cannot invert correlation matrix as its condition number exceeds machine precision ({condn:1.2e})")
-        if condn > 1e13:
-            warnings.warn("Correlation matrix may be ill-conditioned, condition number: {%1.2e}" % (condn), RuntimeWarning)
-        chol = np.linalg.cholesky(corr)
-        chol_inv = scipy.linalg.solve_triangular(chol, covdiag, lower=True)
+        if 'inv_chol_cov_matrix' in kwargs:
+            chol_inv = kwargs.get('inv_chol_cov_matrix')
+            if (chol_inv[0].shape[0] != len(dy_f)):
+                raise TypeError('The number of columns of the inverse covariance matrix handed over needs to be equal to the number of y errors.')
+            if (chol_inv[0].shape[0] != chol_inv[0].shape[1]):
+                raise TypeError('The inverse covariance matrix handed over needs to have the same number of rows as columns.')
+            if (chol_inv[1] != key_ls):
+                raise ValueError('The keys of inverse covariance matrix are not the same or do not appear in the same order as the x and y values.')
+            chol_inv = chol_inv[0]
+            if np.any(np.diag(chol_inv) <= 0) or (not np.all(chol_inv == np.tril(chol_inv))):
+                raise ValueError('The inverse covariance matrix inv_chol_cov_matrix[0] has to be a lower triangular matrix constructed from a Cholesky decomposition.')
+        else:
+            corr = covariance(y_all, correlation=True, **kwargs)
+            inverrdiag = np.diag(1 / np.asarray(dy_f))
+            chol_inv = invert_corr_cov_cholesky(corr, inverrdiag)
 
         def general_chisqfunc(p, ivars, pr):
             model = anp.concatenate([anp.array(funcd[key](p, xd[key])).reshape(-1) for key in key_ls])
@@ -350,7 +430,6 @@ def least_squares(x, y, func, priors=None, silent=False, **kwargs):
 
         fit_result = scipy.optimize.least_squares(chisqfunc_residuals_uncorr, x0, method='lm', ftol=1e-15, gtol=1e-15, xtol=1e-15)
         if kwargs.get('correlated_fit') is True:
-
             def chisqfunc_residuals(p):
                 return general_chisqfunc(p, y_f, p_f)
 
@@ -393,7 +472,7 @@ def least_squares(x, y, func, priors=None, silent=False, **kwargs):
             hat_vector = prepare_hat_matrix()
             A = W @ hat_vector
             P_phi = A @ np.linalg.pinv(A.T @ A) @ A.T
-            expected_chisquare = np.trace((np.identity(y_all.shape[-1]) - P_phi) @ W @ cov @ W)
+            expected_chisquare = np.trace((np.identity(y_all.shape[-1]) - P_phi) @ W @ cov @ W) + len(loc_priors)
             output.chisquare_by_expected_chisquare = output.chisquare / expected_chisquare
             if not silent:
                 print('chisquare/expected_chisquare:', output.chisquare_by_expected_chisquare)
@@ -471,17 +550,20 @@ def total_least_squares(x, y, func, silent=False, **kwargs):
         It is important that all numpy functions refer to autograd.numpy, otherwise the differentiation
         will not work.
     silent : bool, optional
-        If true all output to the console is omitted (default False).
+        If True all output to the console is omitted (default False).
     initial_guess : list
         can provide an initial guess for the input parameters. Relevant for non-linear
         fits with many parameters.
     expected_chisquare : bool
-        If true prints the expected chisquare which is
+        If True prints the expected chisquare which is
         corrected by effects caused by correlated input data.
         This can take a while as the full correlation matrix
         has to be calculated (default False).
     num_grad : bool
-        Use numerical differentation instead of automatic differentiation to perform the error propagation (default False).
+        Use numerical differentiation instead of automatic differentiation to perform the error propagation (default False).
+    n_parms : int, optional
+        Number of fit parameters. Overrides automatic detection of parameter count.
+        Useful when autodetection fails. Must match the length of initial_guess (if provided).
 
     Notes
     -----
@@ -511,19 +593,32 @@ def total_least_squares(x, y, func, silent=False, **kwargs):
     if not callable(func):
         raise TypeError('func has to be a function.')
 
-    for i in range(42):
-        try:
-            func(np.arange(i), x.T[0])
-        except TypeError:
-            continue
-        except IndexError:
-            continue
-        else:
-            break
+    if 'n_parms' in kwargs:
+        n_parms = kwargs.get('n_parms')
+        if not isinstance(n_parms, int):
+            raise TypeError(
+                f"'n_parms' must be an integer, got {n_parms!r} "
+                f"of type {type(n_parms).__name__}."
+            )
+        if n_parms <= 0:
+            raise ValueError(
+                f"'n_parms' must be a positive integer, got {n_parms}."
+            )
     else:
-        raise RuntimeError("Fit function is not valid.")
+        for i in range(100):
+            try:
+                func(np.arange(i), x.T[0])
+            except TypeError:
+                continue
+            except IndexError:
+                continue
+            else:
+                break
+        else:
+            raise RuntimeError("Fit function is not valid.")
+
+        n_parms = i
 
-    n_parms = i
     if not silent:
         print('Fit with', n_parms, 'parameter' + 's' * (n_parms > 1))
 

pyerrors/input/__init__.py

@@ -5,11 +5,11 @@ r'''
 For comparison with other analysis workflows `pyerrors` can also generate jackknife samples from an `Obs` object or import jackknife samples into an `Obs` object.
 See `pyerrors.obs.Obs.export_jackknife` and `pyerrors.obs.import_jackknife` for details.
 '''
-from . import bdio
-from . import dobs
-from . import hadrons
-from . import json
-from . import misc
-from . import openQCD
-from . import pandas
-from . import sfcf
+from . import bdio as bdio
+from . import dobs as dobs
+from . import hadrons as hadrons
+from . import json as json
+from . import misc as misc
+from . import openQCD as openQCD
+from . import pandas as pandas
+from . import sfcf as sfcf

pyerrors/input/dobs.py

@@ -79,7 +79,7 @@ def _dict_to_xmlstring_spaces(d, space='  '):
             o += space
         o += li + '\n'
         if li.startswith('<') and not cm:
-            if not '<%s' % ('/') in li:
+            if '<%s' % ('/') not in li:
                 c += 1
         cm = False
     return o
@@ -529,7 +529,8 @@ def import_dobs_string(content, full_output=False, separator_insertion=True):
                 deltas.append(repdeltas)
                 idl.append(repidl)
 
-        res.append(Obs(deltas, obs_names, idl=idl))
+        obsmeans = [np.average(deltas[j]) for j in range(len(deltas))]
+        res.append(Obs([np.array(deltas[j]) - obsmeans[j] for j in range(len(obsmeans))], obs_names, idl=idl, means=obsmeans))
         res[-1]._value = mean[i]
     _check(len(e_names) == ne)
 
@@ -671,7 +672,7 @@ def _dobsdict_to_xmlstring_spaces(d, space='  '):
             o += space
         o += li + '\n'
         if li.startswith('<') and not cm:
-            if not '<%s' % ('/') in li:
+            if '<%s' % ('/') not in li:
                 c += 1
         cm = False
     return o

pyerrors/input/hadrons.py

@@ -113,7 +113,7 @@ def read_hd5(filestem, ens_id, group, attrs=None, idl=None, part="real"):
     infos = []
     for hd5_file in files:
         h5file = h5py.File(path + '/' + hd5_file, "r")
-        if not group + '/' + entry in h5file:
+        if group + '/' + entry not in h5file:
             raise Exception("Entry '" + entry + "' not contained in the files.")
         raw_data = h5file[group + '/' + entry + '/corr']
         real_data = raw_data[:].view("complex")
@@ -186,7 +186,7 @@ def _extract_real_arrays(path, files, tree, keys):
     for hd5_file in files:
         h5file = h5py.File(path + '/' + hd5_file, "r")
         for key in keys:
-            if not tree + '/' + key in h5file:
+            if tree + '/' + key not in h5file:
                 raise Exception("Entry '" + key + "' not contained in the files.")
             raw_data = h5file[tree + '/' + key + '/data']
             real_data = raw_data[:].astype(np.double)

pyerrors/input/json.py

@@ -133,10 +133,11 @@ def create_json_string(ol, description='', indent=1):
         names = []
         idl = []
         for key, value in obs.idl.items():
-            samples.append([np.nan] * len(value))
+            samples.append(np.array([np.nan] * len(value)))
             names.append(key)
             idl.append(value)
-        my_obs = Obs(samples, names, idl)
+        my_obs = Obs(samples, names, idl, means=[np.nan for n in names])
+        my_obs._value = np.nan
         my_obs._covobs = obs._covobs
         for name in obs._covobs:
             my_obs.names.append(name)
@@ -331,7 +332,8 @@ def _parse_json_dict(json_dict, verbose=True, full_output=False):
         cd = _gen_covobsd_from_cdatad(o.get('cdata', {}))
 
         if od:
-            ret = Obs([[ddi[0] + values[0] for ddi in di] for di in od['deltas']], od['names'], idl=od['idl'])
+            r_offsets = [np.average([ddi[0] for ddi in di]) for di in od['deltas']]
+            ret = Obs([np.array([ddi[0] for ddi in od['deltas'][i]]) - r_offsets[i] for i in range(len(od['deltas']))], od['names'], idl=od['idl'], means=[ro + values[0] for ro in r_offsets])
             ret._value = values[0]
         else:
             ret = Obs([], [], means=[])
@@ -356,7 +358,8 @@ def _parse_json_dict(json_dict, verbose=True, full_output=False):
         taglist = o.get('tag', layout * [None])
         for i in range(layout):
             if od:
-                ret.append(Obs([list(di[:, i] + values[i]) for di in od['deltas']], od['names'], idl=od['idl']))
+                r_offsets = np.array([np.average(di[:, i]) for di in od['deltas']])
+                ret.append(Obs([od['deltas'][j][:, i] - r_offsets[j] for j in range(len(od['deltas']))], od['names'], idl=od['idl'], means=[ro + values[i] for ro in r_offsets]))
                 ret[-1]._value = values[i]
             else:
                 ret.append(Obs([], [], means=[]))
@@ -383,7 +386,8 @@ def _parse_json_dict(json_dict, verbose=True, full_output=False):
         taglist = o.get('tag', N * [None])
         for i in range(N):
             if od:
-                ret.append(Obs([di[:, i] + values[i] for di in od['deltas']], od['names'], idl=od['idl']))
+                r_offsets = np.array([np.average(di[:, i]) for di in od['deltas']])
+                ret.append(Obs([od['deltas'][j][:, i] - r_offsets[j] for j in range(len(od['deltas']))], od['names'], idl=od['idl'], means=[ro + values[i] for ro in r_offsets]))
                 ret[-1]._value = values[i]
             else:
                 ret.append(Obs([], [], means=[]))
@@ -567,7 +571,6 @@ def _ol_from_dict(ind, reps='DICTOBS'):
     counter = 0
 
     def dict_replace_obs(d):
-        nonlocal ol
         nonlocal counter
         x = {}
         for k, v in d.items():
@@ -588,7 +591,6 @@ def _ol_from_dict(ind, reps='DICTOBS'):
         return x
 
     def list_replace_obs(li):
-        nonlocal ol
         nonlocal counter
         x = []
         for e in li:
@@ -609,7 +611,6 @@ def _ol_from_dict(ind, reps='DICTOBS'):
         return x
 
     def obslist_replace_obs(li):
-        nonlocal ol
         nonlocal counter
         il = []
         for e in li:
@@ -690,7 +691,6 @@ def _od_from_list_and_dict(ol, ind, reps='DICTOBS'):
 
     def dict_replace_string(d):
         nonlocal counter
-        nonlocal ol
         x = {}
         for k, v in d.items():
             if isinstance(v, dict):
@@ -706,7 +706,6 @@ def _od_from_list_and_dict(ol, ind, reps='DICTOBS'):
 
     def list_replace_string(li):
         nonlocal counter
-        nonlocal ol
         x = []
         for e in li:
             if isinstance(e, list):

pyerrors/input/openQCD.py

@@ -47,7 +47,7 @@ def read_rwms(path, prefix, version='2.0', names=None, **kwargs):
         Reweighting factors read
     """
     known_oqcd_versions = ['1.4', '1.6', '2.0']
-    if not (version in known_oqcd_versions):
+    if version not in known_oqcd_versions:
         raise Exception('Unknown openQCD version defined!')
     print("Working with openQCD version " + version)
     if 'postfix' in kwargs:

pyerrors/input/pandas.py

@@ -1,6 +1,7 @@
 import warnings
 import gzip
 import sqlite3
+from contextlib import closing
 import pandas as pd
 from ..obs import Obs
 from ..correlators import Corr
@@ -29,9 +30,8 @@ def to_sql(df, table_name, db, if_exists='fail', gz=True, **kwargs):
     None
     """
     se_df = _serialize_df(df, gz=gz)
-    con = sqlite3.connect(db)
-    se_df.to_sql(table_name, con, if_exists=if_exists, index=False, **kwargs)
-    con.close()
+    with closing(sqlite3.connect(db)) as con:
+        se_df.to_sql(table_name, con=con, if_exists=if_exists, index=False, **kwargs)
 
 
 def read_sql(sql, db, auto_gamma=False, **kwargs):
@@ -52,9 +52,8 @@ def read_sql(sql, db, auto_gamma=False, **kwargs):
     data : pandas.DataFrame
         Dataframe with the content of the sqlite database.
     """
-    con = sqlite3.connect(db)
-    extract_df = pd.read_sql(sql, con, **kwargs)
-    con.close()
+    with closing(sqlite3.connect(db)) as con:
+        extract_df = pd.read_sql(sql, con=con, **kwargs)
     return _deserialize_df(extract_df, auto_gamma=auto_gamma)
 
 

pyerrors/input/sfcf.py

@@ -10,7 +10,7 @@ import itertools
 sep = "/"
 
 
-def read_sfcf(path, prefix, name, quarks='.*', corr_type="bi", noffset=0, wf=0, wf2=0, version="1.0c", cfg_separator="n", silent=False, **kwargs):
+def read_sfcf(path, prefix, name, quarks='.*', corr_type="bi", noffset=0, wf=0, wf2=0, version="1.0c", cfg_separator="n", cfg_func=None, silent=False, **kwargs):
     """Read sfcf files from given folder structure.
 
     Parameters
@@ -71,11 +71,11 @@ def read_sfcf(path, prefix, name, quarks='.*', corr_type="bi", noffset=0, wf=0,
     """
     ret = read_sfcf_multi(path, prefix, [name], quarks_list=[quarks], corr_type_list=[corr_type],
                           noffset_list=[noffset], wf_list=[wf], wf2_list=[wf2], version=version,
-                          cfg_separator=cfg_separator, silent=silent, **kwargs)
+                          cfg_separator=cfg_separator, cfg_func=cfg_func, silent=silent, **kwargs)
     return ret[name][quarks][str(noffset)][str(wf)][str(wf2)]
 
 
-def read_sfcf_multi(path, prefix, name_list, quarks_list=['.*'], corr_type_list=['bi'], noffset_list=[0], wf_list=[0], wf2_list=[0], version="1.0c", cfg_separator="n", silent=False, keyed_out=False, **kwargs):
+def read_sfcf_multi(path, prefix, name_list, quarks_list=['.*'], corr_type_list=['bi'], noffset_list=[0], wf_list=[0], wf2_list=[0], version="1.0c", cfg_separator="n", cfg_func=None, silent=False, keyed_out=False, **kwargs):
     """Read sfcf files from given folder structure.
 
     Parameters
@@ -127,7 +127,8 @@ def read_sfcf_multi(path, prefix, name_list, quarks_list=['.*'], corr_type_list=
     check_configs: list[list[int]]
         list of list of supposed configs, eg. [range(1,1000)]
         for one replicum with 1000 configs
-
+    rep_string: str
+        Separator of ensemble name and replicum. Example: In "ensAr0", "r" would be the separator string.
     Returns
     -------
     result: dict[list[Obs]]
@@ -199,9 +200,9 @@ def read_sfcf_multi(path, prefix, name_list, quarks_list=['.*'], corr_type_list=
     else:
         ens_name = kwargs.get("ens_name")
         if not appended:
-            new_names = _get_rep_names(ls, ens_name)
+            new_names = _get_rep_names(ls, ens_name, rep_sep=(kwargs.get('rep_string', 'r')))
         else:
-            new_names = _get_appended_rep_names(ls, prefix, name_list[0], ens_name)
+            new_names = _get_appended_rep_names(ls, prefix, name_list[0], ens_name, rep_sep=(kwargs.get('rep_string', 'r')))
         new_names = sort_names(new_names)
 
     idl = []
@@ -244,6 +245,16 @@ def read_sfcf_multi(path, prefix, name_list, quarks_list=['.*'], corr_type_list=
     for key in needed_keys:
         internal_ret_dict[key] = []
 
+    def _default_idl_func(cfg_string, cfg_sep):
+        return int(cfg_string.split(cfg_sep)[-1])
+
+    if cfg_func is None:
+        print("Default idl function in use.")
+        cfg_func = _default_idl_func
+        cfg_func_args = [cfg_separator]
+    else:
+        cfg_func_args = kwargs.get("cfg_func_args", [])
+
     if not appended:
         for i, item in enumerate(ls):
             rep_path = path + '/' + item
@@ -267,7 +278,7 @@ def read_sfcf_multi(path, prefix, name_list, quarks_list=['.*'], corr_type_list=
             for cfg in sub_ls:
                 try:
                     if compact:
-                        rep_idl.append(int(cfg.split(cfg_separator)[-1]))
+                        rep_idl.append(cfg_func(cfg, *cfg_func_args))
                     else:
                         rep_idl.append(int(cfg[3:]))
                 except Exception:
@@ -350,7 +361,7 @@ def read_sfcf_multi(path, prefix, name_list, quarks_list=['.*'], corr_type_list=
             for rep, file in enumerate(name_ls):
                 rep_idl = []
                 filename = path + '/' + file
-                T, rep_idl, rep_data = _read_append_rep(filename, pattern, intern[name]['b2b'], cfg_separator, im, intern[name]['single'])
+                T, rep_idl, rep_data = _read_append_rep(filename, pattern, intern[name]['b2b'], im, intern[name]['single'], cfg_func, cfg_func_args)
                 if rep == 0:
                     intern[name]['T'] = T
                     for t in range(intern[name]['T']):
@@ -580,12 +591,7 @@ def _read_compact_rep(path, rep, sub_ls, intern, needed_keys, im):
     return return_vals
 
 
-def _read_chunk(chunk, gauge_line, cfg_sep, start_read, T, corr_line, b2b, pattern, im, single):
-    try:
-        idl = int(chunk[gauge_line].split(cfg_sep)[-1])
-    except Exception:
-        raise Exception("Couldn't parse idl from directory, problem with chunk around line ", gauge_line)
-
+def _read_chunk_data(chunk, start_read, T, corr_line, b2b, pattern, im, single):
     found_pat = ""
     data = []
     for li in chunk[corr_line + 1:corr_line + 6 + b2b]:
@@ -594,10 +600,10 @@ def _read_chunk(chunk, gauge_line, cfg_sep, start_read, T, corr_line, b2b, patte
         for t, line in enumerate(chunk[start_read:start_read + T]):
             floats = list(map(float, line.split()))
             data.append(floats[im + 1 - single])
-    return idl, data
+    return data
 
 
-def _read_append_rep(filename, pattern, b2b, cfg_separator, im, single):
+def _read_append_rep(filename, pattern, b2b, im, single, idl_func, cfg_func_args):
     with open(filename, 'r') as fp:
         content = fp.readlines()
         data_starts = []
@@ -633,7 +639,11 @@ def _read_append_rep(filename, pattern, b2b, cfg_separator, im, single):
             start = data_starts[cnfg]
             stop = start + data_starts[1]
             chunk = content[start:stop]
-            idl, data = _read_chunk(chunk, gauge_line, cfg_separator, start_read, T, corr_line, b2b, pattern, im, single)
+            try:
+                idl = idl_func(chunk[gauge_line], *cfg_func_args)
+            except Exception:
+                raise Exception("Couldn't parse idl from file", filename, ", problem with chunk of lines", start + 1, "to", stop + 1)
+            data = _read_chunk_data(chunk, start_read, T, corr_line, b2b, pattern, im, single)
             rep_idl.append(idl)
             rep_data.append(data)
 
@@ -646,22 +656,22 @@ def _read_append_rep(filename, pattern, b2b, cfg_separator, im, single):
         return T, rep_idl, data
 
 
-def _get_rep_names(ls, ens_name=None):
+def _get_rep_names(ls, ens_name=None, rep_sep='r'):
     new_names = []
     for entry in ls:
         try:
-            idx = entry.index('r')
+            idx = entry.index(rep_sep)
         except Exception:
             raise Exception("Automatic recognition of replicum failed, please enter the key word 'names'.")
 
         if ens_name:
-            new_names.append('ens_name' + '|' + entry[idx:])
+            new_names.append(ens_name + '|' + entry[idx:])
         else:
             new_names.append(entry[:idx] + '|' + entry[idx:])
     return new_names
 
 
-def _get_appended_rep_names(ls, prefix, name, ens_name=None):
+def _get_appended_rep_names(ls, prefix, name, ens_name=None, rep_sep='r'):
     new_names = []
     for exc in ls:
         if not fnmatch.fnmatch(exc, prefix + '*.' + name):
@@ -670,12 +680,12 @@ def _get_appended_rep_names(ls, prefix, name, ens_name=None):
     for entry in ls:
         myentry = entry[:-len(name) - 1]
         try:
-            idx = myentry.index('r')
+            idx = myentry.index(rep_sep)
         except Exception:
             raise Exception("Automatic recognition of replicum failed, please enter the key word 'names'.")
 
         if ens_name:
-            new_names.append('ens_name' + '|' + entry[idx:])
+            new_names.append(ens_name + '|' + entry[idx:])
         else:
             new_names.append(myentry[:idx] + '|' + myentry[idx:])
     return new_names

pyerrors/obs.py

@@ -82,6 +82,8 @@ class Obs:
                     raise ValueError('Names are not unique.')
                 if not all(isinstance(x, str) for x in names):
                     raise TypeError('All names have to be strings.')
+                if len(set([o.split('|')[0] for o in names])) > 1:
+                    raise ValueError('Cannot initialize Obs based on multiple ensembles. Please average separate Obs from each ensemble.')
             else:
                 if not isinstance(names[0], str):
                     raise TypeError('All names have to be strings.')
@@ -222,7 +224,7 @@ class Obs:
                 tmp = kwargs.get(kwarg_name)
                 if isinstance(tmp, (int, float)):
                     if tmp < 0:
-                        raise Exception(kwarg_name + ' has to be larger or equal to 0.')
+                        raise ValueError(kwarg_name + ' has to be larger or equal to 0.')
                     for e, e_name in enumerate(self.e_names):
                         getattr(self, kwarg_name)[e_name] = tmp
                 else:
@@ -291,7 +293,7 @@ class Obs:
                 texp = self.tau_exp[e_name]
                 # Critical slowing down analysis
                 if w_max // 2 <= 1:
-                    raise Exception("Need at least 8 samples for tau_exp error analysis")
+                    raise ValueError("Need at least 8 samples for tau_exp error analysis")
                 for n in range(1, w_max // 2):
                     _compute_drho(n + 1)
                     if (self.e_rho[e_name][n] - self.N_sigma[e_name] * self.e_drho[e_name][n]) < 0 or n >= w_max // 2 - 2:
@@ -620,7 +622,7 @@ class Obs:
         if not hasattr(self, 'e_dvalue'):
             raise Exception('Run the gamma method first.')
         if np.isclose(0.0, self._dvalue, atol=1e-15):
-            raise Exception('Error is 0.0')
+            raise ValueError('Error is 0.0')
         labels = self.e_names
         sizes = [self.e_dvalue[name] ** 2 for name in labels] / self._dvalue ** 2
         fig1, ax1 = plt.subplots()
@@ -659,7 +661,7 @@ class Obs:
             with open(file_name + '.p', 'wb') as fb:
                 pickle.dump(self, fb)
         else:
-            raise Exception("Unknown datatype " + str(datatype))
+            raise TypeError("Unknown datatype " + str(datatype))
 
     def export_jackknife(self):
         """Export jackknife samples from the Obs
@@ -676,7 +678,7 @@ class Obs:
         """
 
         if len(self.names) != 1:
-            raise Exception("'export_jackknife' is only implemented for Obs defined on one ensemble and replicum.")
+            raise ValueError("'export_jackknife' is only implemented for Obs defined on one ensemble and replicum.")
 
         name = self.names[0]
         full_data = self.deltas[name] + self.r_values[name]
@@ -711,7 +713,7 @@ class Obs:
             should agree with samples from a full bootstrap analysis up to O(1/N).
         """
         if len(self.names) != 1:
-            raise Exception("'export_boostrap' is only implemented for Obs defined on one ensemble and replicum.")
+            raise ValueError("'export_boostrap' is only implemented for Obs defined on one ensemble and replicum.")
 
         name = self.names[0]
         length = self.N
@@ -856,15 +858,12 @@ class Obs:
 
     def __pow__(self, y):
         if isinstance(y, Obs):
-            return derived_observable(lambda x: x[0] ** x[1], [self, y])
+            return derived_observable(lambda x, **kwargs: x[0] ** x[1], [self, y], man_grad=[y.value * self.value ** (y.value - 1), self.value ** y.value * np.log(self.value)])
         else:
-            return derived_observable(lambda x: x[0] ** y, [self])
+            return derived_observable(lambda x, **kwargs: x[0] ** y, [self], man_grad=[y * self.value ** (y - 1)])
 
     def __rpow__(self, y):
-        if isinstance(y, Obs):
-            return derived_observable(lambda x: x[0] ** x[1], [y, self])
-        else:
-            return derived_observable(lambda x: y ** x[0], [self])
+        return derived_observable(lambda x, **kwargs: y ** x[0], [self], man_grad=[y ** self.value * np.log(y)])
 
     def __abs__(self):
         return derived_observable(lambda x: anp.abs(x[0]), [self])
@@ -1270,7 +1269,7 @@ def derived_observable(func, data, array_mode=False, **kwargs):
     if 'man_grad' in kwargs:
         deriv = np.asarray(kwargs.get('man_grad'))
         if new_values.shape + data.shape != deriv.shape:
-            raise Exception('Manual derivative does not have correct shape.')
+            raise ValueError('Manual derivative does not have correct shape.')
     elif kwargs.get('num_grad') is True:
         if multi > 0:
             raise Exception('Multi mode currently not supported for numerical derivative')
@@ -1336,7 +1335,7 @@ def derived_observable(func, data, array_mode=False, **kwargs):
         new_covobs = {name: Covobs(0, allcov[name], name, grad=new_grad[name]) for name in new_grad}
 
         if not set(new_covobs.keys()).isdisjoint(new_deltas.keys()):
-            raise Exception('The same name has been used for deltas and covobs!')
+            raise ValueError('The same name has been used for deltas and covobs!')
         new_samples = []
         new_means = []
         new_idl = []
@@ -1377,7 +1376,7 @@ def _reduce_deltas(deltas, idx_old, idx_new):
         Has to be a subset of idx_old.
     """
     if not len(deltas) == len(idx_old):
-        raise Exception('Length of deltas and idx_old have to be the same: %d != %d' % (len(deltas), len(idx_old)))
+        raise ValueError('Length of deltas and idx_old have to be the same: %d != %d' % (len(deltas), len(idx_old)))
     if type(idx_old) is range and type(idx_new) is range:
         if idx_old == idx_new:
             return deltas
@@ -1385,7 +1384,7 @@ def _reduce_deltas(deltas, idx_old, idx_new):
         return deltas
     indices = np.intersect1d(idx_old, idx_new, assume_unique=True, return_indices=True)[1]
     if len(indices) < len(idx_new):
-        raise Exception('Error in _reduce_deltas: Config of idx_new not in idx_old')
+        raise ValueError('Error in _reduce_deltas: Config of idx_new not in idx_old')
     return np.array(deltas)[indices]
 
 
@@ -1407,12 +1406,14 @@ def reweight(weight, obs, **kwargs):
     result = []
     for i in range(len(obs)):
         if len(obs[i].cov_names):
-            raise Exception('Error: Not possible to reweight an Obs that contains covobs!')
+            raise ValueError('Error: Not possible to reweight an Obs that contains covobs!')
         if not set(obs[i].names).issubset(weight.names):
-            raise Exception('Error: Ensembles do not fit')
+            raise ValueError('Error: Ensembles do not fit')
+        if len(obs[i].mc_names) > 1 or len(weight.mc_names) > 1:
+            raise ValueError('Error: Cannot reweight an Obs that contains multiple ensembles.')
         for name in obs[i].names:
             if not set(obs[i].idl[name]).issubset(weight.idl[name]):
-                raise Exception('obs[%d] has to be defined on a subset of the configs in weight.idl[%s]!' % (i, name))
+                raise ValueError('obs[%d] has to be defined on a subset of the configs in weight.idl[%s]!' % (i, name))
         new_samples = []
         w_deltas = {}
         for name in sorted(obs[i].names):
@@ -1445,18 +1446,21 @@ def correlate(obs_a, obs_b):
     -----
     Keep in mind to only correlate primary observables which have not been reweighted
     yet. The reweighting has to be applied after correlating the observables.
-    Currently only works if ensembles are identical (this is not strictly necessary).
+    Only works if a single ensemble is present in the Obs.
+    Currently only works if ensemble content is identical (this is not strictly necessary).
     """
 
+    if len(obs_a.mc_names) > 1 or len(obs_b.mc_names) > 1:
+        raise ValueError('Error: Cannot correlate Obs that contain multiple ensembles.')
     if sorted(obs_a.names) != sorted(obs_b.names):
-        raise Exception(f"Ensembles do not fit {set(sorted(obs_a.names)) ^ set(sorted(obs_b.names))}")
+        raise ValueError(f"Ensembles do not fit {set(sorted(obs_a.names)) ^ set(sorted(obs_b.names))}")
     if len(obs_a.cov_names) or len(obs_b.cov_names):
-        raise Exception('Error: Not possible to correlate Obs that contain covobs!')
+        raise ValueError('Error: Not possible to correlate Obs that contain covobs!')
     for name in obs_a.names:
         if obs_a.shape[name] != obs_b.shape[name]:
-            raise Exception('Shapes of ensemble', name, 'do not fit')
+            raise ValueError('Shapes of ensemble', name, 'do not fit')
         if obs_a.idl[name] != obs_b.idl[name]:
-            raise Exception('idl of ensemble', name, 'do not fit')
+            raise ValueError('idl of ensemble', name, 'do not fit')
 
     if obs_a.reweighted is True:
         warnings.warn("The first observable is already reweighted.", RuntimeWarning)
@@ -1544,6 +1548,92 @@ def covariance(obs, visualize=False, correlation=False, smooth=None, **kwargs):
     return cov
 
 
+def invert_corr_cov_cholesky(corr, inverrdiag):
+    """Constructs a lower triangular matrix `chol` via the Cholesky decomposition of the correlation matrix `corr`
+       and then returns the inverse covariance matrix `chol_inv` as a lower triangular matrix by solving `chol * x = inverrdiag`.
+
+    Parameters
+    ----------
+    corr : np.ndarray
+           correlation matrix
+    inverrdiag : np.ndarray
+              diagonal matrix, the entries are the inverse errors of the data points considered
+    """
+
+    condn = np.linalg.cond(corr)
+    if condn > 0.1 / np.finfo(float).eps:
+        raise ValueError(f"Cannot invert correlation matrix as its condition number exceeds machine precision ({condn:1.2e})")
+    if condn > 1e13:
+        warnings.warn("Correlation matrix may be ill-conditioned, condition number: {%1.2e}" % (condn), RuntimeWarning)
+    chol = np.linalg.cholesky(corr)
+    chol_inv = scipy.linalg.solve_triangular(chol, inverrdiag, lower=True)
+
+    return chol_inv
+
+
+def sort_corr(corr, kl, yd):
+    """ Reorders a correlation matrix to match the alphabetical order of its underlying y data.
+
+    The ordering of the input correlation matrix `corr` is given by the list of keys `kl`.
+    The input dictionary `yd` (with the same keys `kl`) must contain the corresponding y data
+    that the correlation matrix is based on.
+    This function sorts the list of keys `kl` alphabetically and sorts the matrix `corr`
+    according to this alphabetical order such that the sorted matrix `corr_sorted` corresponds
+    to the y data `yd` when arranged in an alphabetical order by its keys.
+
+    Parameters
+    ----------
+    corr : np.ndarray
+        A square correlation matrix constructed using the order of the y data specified by `kl`.
+        The dimensions of `corr` should match the total number of y data points in `yd` combined.
+    kl : list of str
+        A list of keys that denotes the order in which the y data from `yd` was used to build the
+        input correlation matrix `corr`.
+    yd : dict of list
+        A dictionary where each key corresponds to a unique identifier, and its value is a list of
+        y data points. The total number of y data points across all keys must match the dimensions
+        of `corr`. The lists in the dictionary can be lists of Obs.
+
+    Returns
+    -------
+    np.ndarray
+        A new, sorted correlation matrix that corresponds to the y data from `yd` when arranged alphabetically by its keys.
+
+    Example
+    -------
+    >>> import numpy as np
+    >>> import pyerrors as pe
+    >>> corr = np.array([[1, 0.2, 0.3], [0.2, 1, 0.4], [0.3, 0.4, 1]])
+    >>> kl = ['b', 'a']
+    >>> yd = {'a': [1, 2], 'b': [3]}
+    >>> sorted_corr = pe.obs.sort_corr(corr, kl, yd)
+    >>> print(sorted_corr)
+    array([[1. , 0.3, 0.4],
+           [0.3, 1. , 0.2],
+           [0.4, 0.2, 1. ]])
+
+    """
+    kl_sorted = sorted(kl)
+
+    posd = {}
+    ofs = 0
+    for ki, k in enumerate(kl):
+        posd[k] = [i + ofs for i in range(len(yd[k]))]
+        ofs += len(posd[k])
+
+    mapping = []
+    for k in kl_sorted:
+        for i in range(len(yd[k])):
+            mapping.append(posd[k][i])
+
+    corr_sorted = np.zeros_like(corr)
+    for i in range(corr.shape[0]):
+        for j in range(corr.shape[0]):
+            corr_sorted[i][j] = corr[mapping[i]][mapping[j]]
+
+    return corr_sorted
+
+
 def _smooth_eigenvalues(corr, E):
     """Eigenvalue smoothing as described in hep-lat/9412087
 
@@ -1553,7 +1643,7 @@ def _smooth_eigenvalues(corr, E):
         Number of eigenvalues to be left substantially unchanged
     """
     if not (2 < E < corr.shape[0] - 1):
-        raise Exception(f"'E' has to be between 2 and the dimension of the correlation matrix minus 1 ({corr.shape[0] - 1}).")
+        raise ValueError(f"'E' has to be between 2 and the dimension of the correlation matrix minus 1 ({corr.shape[0] - 1}).")
     vals, vec = np.linalg.eigh(corr)
     lambda_min = np.mean(vals[:-E])
     vals[vals < lambda_min] = lambda_min
@@ -1672,7 +1762,11 @@ def import_bootstrap(boots, name, random_numbers):
 
 
 def merge_obs(list_of_obs):
-    """Combine all observables in list_of_obs into one new observable
+    """Combine all observables in list_of_obs into one new observable.
+    This allows to merge Obs that have been computed on multiple replica
+    of the same ensemble.
+    If you like to merge Obs that are based on several ensembles, please
+    average them yourself.
 
     Parameters
     ----------
@@ -1685,9 +1779,9 @@ def merge_obs(list_of_obs):
     """
     replist = [item for obs in list_of_obs for item in obs.names]
     if (len(replist) == len(set(replist))) is False:
-        raise Exception('list_of_obs contains duplicate replica: %s' % (str(replist)))
+        raise ValueError('list_of_obs contains duplicate replica: %s' % (str(replist)))
     if any([len(o.cov_names) for o in list_of_obs]):
-        raise Exception('Not possible to merge data that contains covobs!')
+        raise ValueError('Not possible to merge data that contains covobs!')
     new_dict = {}
     idl_dict = {}
     for o in list_of_obs:
@@ -1738,7 +1832,7 @@ def cov_Obs(means, cov, name, grad=None):
     for i in range(len(means)):
         ol.append(covobs_to_obs(Covobs(means[i], cov, name, pos=i, grad=grad)))
     if ol[0].covobs[name].N != len(means):
-        raise Exception('You have to provide %d mean values!' % (ol[0].N))
+        raise ValueError('You have to provide %d mean values!' % (ol[0].N))
     if len(ol) == 1:
         return ol[0]
     return ol
@@ -1754,7 +1848,7 @@ def _determine_gap(o, e_content, e_name):
 
     gap = min(gaps)
     if not np.all([gi % gap == 0 for gi in gaps]):
-        raise Exception(f"Replica for ensemble {e_name} do not have a common spacing.", gaps)
+        raise ValueError(f"Replica for ensemble {e_name} do not have a common spacing.", gaps)
 
     return gap
 

pyerrors/version.py

@@ -1 +1 @@
-__version__ = "2.12.0"
+__version__ = "2.17.0-dev"

pyproject.toml

@@ -1,3 +1,6 @@
 [build-system]
 requires = ["setuptools >= 63.0.0", "wheel"]
 build-backend = "setuptools.build_meta"
+
+[tool.ruff.lint]
+ignore = ["F403"]

setup.py

@@ -24,18 +24,18 @@ setup(name='pyerrors',
       author_email='fabian.joswig@ed.ac.uk',
       license="MIT",
       packages=find_packages(),
-      python_requires='>=3.9.0',
+      python_requires='>=3.10.0',
       install_requires=['numpy>=2.0', 'autograd>=1.7.0', 'numdifftools>=0.9.41', 'matplotlib>=3.9', 'scipy>=1.13', 'iminuit>=2.28', 'h5py>=3.11', 'lxml>=5.0', 'python-rapidjson>=1.20', 'pandas>=2.2'],
       extras_require={'test': ['pytest', 'pytest-cov', 'pytest-benchmark', 'hypothesis', 'nbmake', 'flake8']},
       classifiers=[
           'Development Status :: 5 - Production/Stable',
           'Intended Audience :: Science/Research',
-          'License :: OSI Approved :: MIT License',
           'Programming Language :: Python :: 3',
-          'Programming Language :: Python :: 3.9',
           'Programming Language :: Python :: 3.10',
           'Programming Language :: Python :: 3.11',
           'Programming Language :: Python :: 3.12',
+          'Programming Language :: Python :: 3.13',
+          'Programming Language :: Python :: 3.14',
           'Topic :: Scientific/Engineering :: Physics'
       ],
      )

tests/correlators_test.py

@@ -129,7 +129,7 @@ def test_m_eff():
     with pytest.warns(RuntimeWarning):
         my_corr.m_eff('sinh')
 
-    with pytest.raises(Exception):
+    with pytest.raises(ValueError):
         my_corr.m_eff('unkown_variant')
 
 
@@ -140,7 +140,7 @@ def test_m_eff_negative_values():
         assert m_eff_log[padding + 1] is None
         m_eff_cosh = my_corr.m_eff('cosh')
         assert m_eff_cosh[padding + 1] is None
-        with pytest.raises(Exception):
+        with pytest.raises(ValueError):
             my_corr.m_eff('logsym')
 
 
@@ -155,7 +155,7 @@ def test_correlate():
     my_corr = pe.correlators.Corr([pe.pseudo_Obs(10, 0.1, 't'), pe.pseudo_Obs(0, 0.05, 't')])
     corr1 = my_corr.correlate(my_corr)
     corr2 = my_corr.correlate(my_corr[0])
-    with pytest.raises(Exception):
+    with pytest.raises(TypeError):
         corr3 = my_corr.correlate(7.3)
 
 
@@ -176,9 +176,9 @@ def test_fit_correlator():
     assert fit_res[0] == my_corr[0]
     assert fit_res[1] == my_corr[1] - my_corr[0]
 
-    with pytest.raises(Exception):
+    with pytest.raises(TypeError):
         my_corr.fit(f, "from 0 to 3")
-    with pytest.raises(Exception):
+    with pytest.raises(ValueError):
         my_corr.fit(f, [0, 2, 3])
 
 
@@ -256,11 +256,11 @@ def test_prange():
     corr = pe.correlators.Corr(corr_content)
 
     corr.set_prange([2, 4])
-    with pytest.raises(Exception):
+    with pytest.raises(ValueError):
         corr.set_prange([2])
-    with pytest.raises(Exception):
+    with pytest.raises(TypeError):
         corr.set_prange([2, 2.3])
-    with pytest.raises(Exception):
+    with pytest.raises(ValueError):
         corr.set_prange([4, 1])
 
 
@@ -781,3 +781,26 @@ def test_complex_add_and_mul():
         cc += 2j
         cc = cc * 4j
         cc.real + cc.imag
+
+
+def test_prune_with_Nones():
+    N = 3
+    T = 10
+
+    front_padding = 1
+    back_padding = T // 2
+
+    Ntrunc = N - 1
+    t0proj = 2
+    tproj = 3
+
+    corr_content = np.array([[[pe.pseudo_Obs((i+j+1)**(-t), .01, "None_prune_test") for i in range(N)] for j in range(N)] for t in range(T // 2 - front_padding)])
+    unpadded_corr = pe.Corr(corr_content)
+    padded_corr = pe.Corr(corr_content, padding=[front_padding, back_padding])
+
+    tmp_corr = unpadded_corr.prune(Ntrunc, t0proj=t0proj-front_padding, tproj=tproj-front_padding)
+    pruned_then_padded = pe.Corr(tmp_corr.content, padding=[front_padding, back_padding])
+    padded_then_pruned = padded_corr.prune(Ntrunc, t0proj=t0proj, tproj=tproj)
+
+    for t in range(T):
+        assert np.all(pruned_then_padded.content[t] == padded_then_pruned.content[t])

tests/data/sfcf_test/data_apf/data_apf_r0.f_1

@@ -0,0 +1,970 @@
+[run]
+
+version     2.1
+date        2022-01-19 11:04:03 +0100
+host        r04n07.palma.wwu
+dir         /scratch/tmp/j_kuhl19
+user        j_kuhl19
+gauge_name  /data_a_r0_n1.lex
+gauge_md5   1ea28326e4090996111a320b8372811d
+param_name  sfcf_unity_test.in
+param_md5   d881e90d41188a33b8b0f1bd0bc53ea5
+param_hash  686af5e712ee2902180f5428af94c6e7
+data_name   ./output_10519905/data_af_1
+
+[correlator]
+
+name      f_1
+quarks    lquark lquark
+offset    0
+wf        0
+wf_2      0
+corr
++3.5119415254545021e+02 +6.7620978057264750e-15
+
+[correlator]
+
+name      f_1
+quarks    lquark lquark
+offset    0
+wf        0
+wf_2      1
+corr
++3.5120703575855339e+02 +6.5026340956203663e-15
+
+[correlator]
+
+name      f_1
+quarks    lquark lquark
+offset    0
+wf        0
+wf_2      2
+corr
++3.5120808902177868e+02 +6.5443496235264788e-15
+
+[correlator]
+
+name      f_1
+quarks    lquark lquark
+offset    0
+wf        1
+wf_2      0
+corr
++3.5120703575855515e+02 +6.9706500417651470e-15
+
+[correlator]
+
+name      f_1
+quarks    lquark lquark
+offset    0
+wf        1
+wf_2      1
+corr
++3.5122001235609065e+02 +6.9516150897757419e-15
+
+[correlator]
+
+name      f_1
+quarks    lquark lquark
+offset    0
+wf        1
+wf_2      2
+corr
++3.5122104108046199e+02 +6.9232860455434941e-15
+
+[correlator]
+
+name      f_1
+quarks    lquark lquark
+offset    0
+wf        2
+wf_2      0
+corr
++3.5120808902177447e+02 +1.0849949614595719e-14
+
+[correlator]
+
+name      f_1
+quarks    lquark lquark
+offset    0
+wf        2
+wf_2      1
+corr
++3.5122104108046182e+02 +1.0866063643253473e-14
+
+[correlator]
+
+name      f_1
+quarks    lquark lquark
+offset    0
+wf        2
+wf_2      2
+corr
++3.5122207631098047e+02 +1.0827277318679030e-14
+
+[correlator]
+
+name      f_1
+quarks    lquark lquark
+offset    1
+wf        0
+wf_2      0
+corr
++3.5119415254545038e+02 +3.0143306723935508e-15
+
+[correlator]
+
+name      f_1
+quarks    lquark lquark
+offset    1
+wf        0
+wf_2      1
+corr
++3.5120703575855367e+02 +4.3340379505972648e-15
+
+[correlator]
+
+name      f_1
+quarks    lquark lquark
+offset    1
+wf        0
+wf_2      2
+corr
++3.5120808902177902e+02 +3.9652247575094006e-15
+
+[correlator]
+
+name      f_1
+quarks    lquark lquark
+offset    1
+wf        1
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+corr
++3.5120703575855526e+02 -8.2540994138261318e-16
+
+[correlator]
+
+name      f_1
+quarks    lquark lquark
+offset    1
+wf        1
+wf_2      1
+corr
++3.5122001235609082e+02 -9.7121215247039609e-16
+
+[correlator]
+
+name      f_1
+quarks    lquark lquark
+offset    1
+wf        1
+wf_2      2
+corr
++3.5122104108046227e+02 -9.0872484903683497e-16
+
+[correlator]
+
+name      f_1
+quarks    lquark lquark
+offset    1
+wf        2
+wf_2      0
+corr
++3.5120808902177453e+02 +5.1331372776616026e-15
+
+[correlator]
+
+name      f_1
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+offset    1
+wf        2
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+corr
++3.5122104108046193e+02 +5.0816653044831932e-15
+
+[correlator]
+
+name      f_1
+quarks    lquark lquark
+offset    1
+wf        2
+wf_2      2
+corr
++3.5122207631098064e+02 +5.1165649253001659e-15
+
+[run]
+
+version     2.1
+date        2022-01-19 11:04:05 +0100
+host        r04n07.palma.wwu
+dir         /scratch/tmp/j_kuhl19
+user        j_kuhl19
+gauge_name  /data_a_r0_n2.lex
+gauge_md5   1ea28326e4090996111a320b8372811d
+param_name  sfcf_unity_test.in
+param_md5   d881e90d41188a33b8b0f1bd0bc53ea5
+param_hash  686af5e712ee2902180f5428af94c6e7
+data_name   ./output_10519905/data_af_1
+
+[correlator]
+
+name      f_1
+quarks    lquark lquark
+offset    0
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++3.5119415254545021e+02 +6.7620978057264750e-15
+
+[correlator]
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+name      f_1
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++3.5120703575855339e+02 +6.5026340956203663e-15
+
+[correlator]
+
+name      f_1
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++3.5120808902177868e+02 +6.5443496235264788e-15
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+[correlator]
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+name      f_1
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+[correlator]
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+name      f_1
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+[correlator]
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+[correlator]
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+name      f_1
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++3.5120808902177447e+02 +1.0849949614595719e-14
+
+[correlator]
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+name      f_1
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++3.5122104108046182e+02 +1.0866063643253473e-14
+
+[correlator]
+
+name      f_1
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+offset    0
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+user        j_kuhl19
+gauge_name  /data_a_r0_n3.lex
+gauge_md5   1ea28326e4090996111a320b8372811d
+param_name  sfcf_unity_test.in
+param_md5   d881e90d41188a33b8b0f1bd0bc53ea5
+param_hash  686af5e712ee2902180f5428af94c6e7
+data_name   ./output_10519905/data_af_A
+
+[correlator]
+
+name      f_A
+quarks    lquark lquark
+offset    0
+wf        0
+corr_t
+  1 +6.5471188727972304e+01 -6.1214214711790100e-12
+  2 +1.0447210336915187e+00 +8.9219487930753188e-13
+  3 -4.1025094911185178e+01 -4.8315634170546161e-14
+
+[correlator]
+
+name      f_A
+quarks    lquark lquark
+offset    0
+wf        1
+corr_t
+  1 +6.5551520722862705e+01 +2.0963356863957609e-13
+  2 +1.0542820240851569e+00 +2.3989756974599379e-15
+  3 -4.1024441815729936e+01 -5.7107484666182308e-15
+
+[correlator]
+
+name      f_A
+quarks    lquark lquark
+offset    0
+wf        2
+corr_t
+  1 +6.5529951269442847e+01 -6.6512260271334321e-14
+  2 +1.0516822345055969e+00 -2.2935262162529075e-15
+  3 -4.1025142768037746e+01 +3.7566377680004518e-16
+
+[correlator]
+
+name      f_A
+quarks    lquark lquark
+offset    1
+wf        0
+corr_t
+  1 +6.5471188727965909e+01 -1.6112786177915427e-11
+  2 +1.0447210337411881e+00 -7.0387528705692678e-13
+  3 -4.1025094911167137e+01 +4.6509152745618223e-13
+
+[correlator]
+
+name      f_A
+quarks    lquark lquark
+offset    1
+wf        1
+corr_t
+  1 +6.5551520722842213e+01 -8.1976426690345305e-13
+  2 +1.0542820240843382e+00 +2.1626370477046812e-13
+  3 -4.1024441815730086e+01 -2.4147931196409923e-14
+
+[correlator]
+
+name      f_A
+quarks    lquark lquark
+offset    1
+wf        2
+corr_t
+  1 +6.5529951269443117e+01 +7.9192560386479701e-14
+  2 +1.0516822345055870e+00 -1.2443038782429568e-14
+  3 -4.1025142768037739e+01 +5.9315333178954509e-17
+
+[run]
+
+version     2.1
+date        2022-01-19 11:04:09 +0100
+host        r04n07.palma.wwu
+dir         /scratch/tmp/j_kuhl19
+user        j_kuhl19
+gauge_name  /data_a_r0_n4.lex
+gauge_md5   1ea28326e4090996111a320b8372811d
+param_name  sfcf_unity_test.in
+param_md5   d881e90d41188a33b8b0f1bd0bc53ea5
+param_hash  686af5e712ee2902180f5428af94c6e7
+data_name   ./output_10519905/data_af_A
+
+[correlator]
+
+name      f_A
+quarks    lquark lquark
+offset    0
+wf        0
+corr_t
+  1 +6.5471188727972304e+01 -6.1214214711790100e-12
+  2 +1.0447210336915187e+00 +8.9219487930753188e-13
+  3 -4.1025094911185178e+01 -4.8315634170546161e-14
+
+[correlator]
+
+name      f_A
+quarks    lquark lquark
+offset    0
+wf        1
+corr_t
+  1 +6.5551520722862705e+01 +2.0963356863957609e-13
+  2 +1.0542820240851569e+00 +2.3989756974599379e-15
+  3 -4.1024441815729936e+01 -5.7107484666182308e-15
+
+[correlator]
+
+name      f_A
+quarks    lquark lquark
+offset    0
+wf        2
+corr_t
+  1 +6.5529951269442847e+01 -6.6512260271334321e-14
+  2 +1.0516822345055969e+00 -2.2935262162529075e-15
+  3 -4.1025142768037746e+01 +3.7566377680004518e-16
+
+[correlator]
+
+name      f_A
+quarks    lquark lquark
+offset    1
+wf        0
+corr_t
+  1 +6.5471188727965909e+01 -1.6112786177915427e-11
+  2 +1.0447210337411881e+00 -7.0387528705692678e-13
+  3 -4.1025094911167137e+01 +4.6509152745618223e-13
+
+[correlator]
+
+name      f_A
+quarks    lquark lquark
+offset    1
+wf        1
+corr_t
+  1 +6.5551520722842213e+01 -8.1976426690345305e-13
+  2 +1.0542820240843382e+00 +2.1626370477046812e-13
+  3 -4.1024441815730086e+01 -2.4147931196409923e-14
+
+[correlator]
+
+name      f_A
+quarks    lquark lquark
+offset    1
+wf        2
+corr_t
+  1 +6.5529951269443117e+01 +7.9192560386479701e-14
+  2 +1.0516822345055870e+00 -1.2443038782429568e-14
+  3 -4.1025142768037739e+01 +5.9315333178954509e-17
+
+[run]
+
+version     2.1
+date        2022-01-19 11:04:11 +0100
+host        r04n07.palma.wwu
+dir         /scratch/tmp/j_kuhl19
+user        j_kuhl19
+gauge_name  /data_a_r0_n5.lex
+gauge_md5   1ea28326e4090996111a320b8372811d
+param_name  sfcf_unity_test.in
+param_md5   d881e90d41188a33b8b0f1bd0bc53ea5
+param_hash  686af5e712ee2902180f5428af94c6e7
+data_name   ./output_10519905/data_af_A
+
+[correlator]
+
+name      f_A
+quarks    lquark lquark
+offset    0
+wf        0
+corr_t
+  1 +6.5471188727972304e+01 -6.1214214711790100e-12
+  2 +1.0447210336915187e+00 +8.9219487930753188e-13
+  3 -4.1025094911185178e+01 -4.8315634170546161e-14
+
+[correlator]
+
+name      f_A
+quarks    lquark lquark
+offset    0
+wf        1
+corr_t
+  1 +6.5551520722862705e+01 +2.0963356863957609e-13
+  2 +1.0542820240851569e+00 +2.3989756974599379e-15
+  3 -4.1024441815729936e+01 -5.7107484666182308e-15
+
+[correlator]
+
+name      f_A
+quarks    lquark lquark
+offset    0
+wf        2
+corr_t
+  1 +6.5529951269442847e+01 -6.6512260271334321e-14
+  2 +1.0516822345055969e+00 -2.2935262162529075e-15
+  3 -4.1025142768037746e+01 +3.7566377680004518e-16
+
+[correlator]
+
+name      f_A
+quarks    lquark lquark
+offset    1
+wf        0
+corr_t
+  1 +6.5471188727965909e+01 -1.6112786177915427e-11
+  2 +1.0447210337411881e+00 -7.0387528705692678e-13
+  3 -4.1025094911167137e+01 +4.6509152745618223e-13
+
+[correlator]
+
+name      f_A
+quarks    lquark lquark
+offset    1
+wf        1
+corr_t
+  1 +6.5551520722842213e+01 -8.1976426690345305e-13
+  2 +1.0542820240843382e+00 +2.1626370477046812e-13
+  3 -4.1024441815730086e+01 -2.4147931196409923e-14
+
+[correlator]
+
+name      f_A
+quarks    lquark lquark
+offset    1
+wf        2
+corr_t
+  1 +6.5529951269443117e+01 +7.9192560386479701e-14
+  2 +1.0516822345055870e+00 -1.2443038782429568e-14
+  3 -4.1025142768037739e+01 +5.9315333178954509e-17
+

tests/dirac_test.py

@@ -30,7 +30,7 @@ def test_grid_dirac():
                   'SigmaYZ',
                   'SigmaZT']:
         pe.dirac.Grid_gamma(gamma)
-    with pytest.raises(Exception):
+    with pytest.raises(ValueError):
         pe.dirac.Grid_gamma('Not a gamma matrix')
 
 
@@ -44,7 +44,7 @@ def test_epsilon_tensor():
              (1, 1, 3) : 0.0}
     for key, value in check.items():
         assert pe.dirac.epsilon_tensor(*key) == value
-    with pytest.raises(Exception):
+    with pytest.raises(ValueError):
         pe.dirac.epsilon_tensor(0, 1, 3)
 
 
@@ -59,5 +59,5 @@ def test_epsilon_tensor_rank4():
              (1, 2, 3, 1) : 0.0}
     for key, value in check.items():
         assert pe.dirac.epsilon_tensor_rank4(*key) == value
-    with pytest.raises(Exception):
+    with pytest.raises(ValueError):
         pe.dirac.epsilon_tensor_rank4(0, 1, 3, 4)

tests/fits_test.py

@@ -152,6 +152,127 @@ def test_alternative_solvers():
     chisquare_values = np.array(chisquare_values)
     assert np.all(np.isclose(chisquare_values, chisquare_values[0]))
 
+def test_inv_cov_matrix_input_least_squares():
+    
+
+    num_samples = 400
+    N = 10
+
+    x = norm.rvs(size=(N, num_samples)) # generate random numbers
+
+    r = np.zeros((N, N))
+    for i in range(N):
+        for j in range(N):
+            r[i, j] = np.exp(-0.8 * np.fabs(i - j)) # element in correlation matrix
+
+    errl = np.sqrt([3.4, 2.5, 3.6, 2.8, 4.2, 4.7, 4.9, 5.1, 3.2, 4.2]) # set y errors
+    for i in range(N):
+        for j in range(N):
+            r[i, j] *= errl[i] * errl[j] # element in covariance matrix
+    
+    c = cholesky(r, lower=True)
+    y = np.dot(c, x)
+    x = np.arange(N)
+    x_dict = {}
+    y_dict = {}
+    for i,item in enumerate(x):
+        x_dict[str(item)] = [x[i]]
+
+    for linear in [True, False]:
+        data = []
+        for i in range(N):
+            if linear:
+                data.append(pe.Obs([[i + 1 + o for o in y[i]]], ['ens']))
+            else:
+                data.append(pe.Obs([[np.exp(-(i + 1)) + np.exp(-(i + 1)) * o for o in y[i]]], ['ens']))
+
+        [o.gamma_method() for o in data]
+
+        data_dict = {}
+        for i,item in enumerate(x):
+            data_dict[str(item)] = [data[i]]
+
+        corr = pe.covariance(data, correlation=True)
+        chol = np.linalg.cholesky(corr)
+        covdiag = np.diag(1 / np.asarray([o.dvalue for o in data]))
+        chol_inv = scipy.linalg.solve_triangular(chol, covdiag, lower=True)
+        chol_inv_keys = [""]
+        chol_inv_keys_combined_fit = [str(item) for i,item in enumerate(x)]
+
+        if linear:
+            def fitf(p, x):
+                return p[1] + p[0] * x
+            fitf_dict = {}
+            for i,item in enumerate(x):
+                fitf_dict[str(item)] = fitf
+        else:
+            def fitf(p, x):
+                return p[1] * anp.exp(-p[0] * x)
+            fitf_dict = {}
+            for i,item in enumerate(x):
+                fitf_dict[str(item)] = fitf
+
+        fitpc = pe.least_squares(x, data, fitf, correlated_fit=True)
+        fitp_inv_cov = pe.least_squares(x, data, fitf,  correlated_fit = True, inv_chol_cov_matrix = [chol_inv,chol_inv_keys])
+        fitp_inv_cov_combined_fit = pe.least_squares(x_dict, data_dict, fitf_dict,  correlated_fit = True, inv_chol_cov_matrix = [chol_inv,chol_inv_keys_combined_fit])
+        for i in range(2):
+            diff_inv_cov = fitp_inv_cov[i] - fitpc[i]
+            diff_inv_cov.gamma_method()
+            assert(diff_inv_cov.is_zero(atol=0.0))
+            diff_inv_cov_combined_fit = fitp_inv_cov_combined_fit[i] - fitpc[i]
+            diff_inv_cov_combined_fit.gamma_method()
+            assert(diff_inv_cov_combined_fit.is_zero(atol=1e-12))
+
+        with pytest.raises(ValueError):
+            pe.least_squares(x_dict, data_dict, fitf_dict,  correlated_fit = True, inv_chol_cov_matrix = [corr,chol_inv_keys_combined_fit])
+
+def test_least_squares_invalid_inv_cov_matrix_input():
+    xvals = []
+    yvals = []
+    err = 0.1
+    def func_valid(a,x):
+        return a[0] + a[1] * x
+    for x in range(1, 8, 2):
+        xvals.append(x)
+        yvals.append(pe.pseudo_Obs(x + np.random.normal(0.0, err), err, 'test1') + pe.pseudo_Obs(0, err / 100, 'test2', samples=87))
+
+    [o.gamma_method() for o in yvals]
+    
+    #dictionaries for a combined fit
+    xvals_dict = { }
+    yvals_dict = { }
+    for i,item in enumerate(np.arange(1, 8, 2)):
+        xvals_dict[str(item)] = [xvals[i]]
+        yvals_dict[str(item)] = [yvals[i]]
+    chol_inv_keys_combined_fit = ['1', '3', '5', '7']
+    chol_inv_keys_combined_fit_invalid = ['2', '7', '100', '8']
+    func_dict_valid = {"1": func_valid,"3": func_valid,"5": func_valid,"7": func_valid}
+
+    corr_valid = pe.covariance(yvals, correlation = True)
+    chol = np.linalg.cholesky(corr_valid)
+    covdiag = np.diag(1 / np.asarray([o.dvalue for o in yvals]))
+    chol_inv_valid = scipy.linalg.solve_triangular(chol, covdiag, lower=True)
+    chol_inv_keys = [""]
+    pe.least_squares(xvals, yvals,func_valid, correlated_fit = True, inv_chol_cov_matrix = [chol_inv_valid,chol_inv_keys])
+    pe.least_squares(xvals_dict, yvals_dict,func_dict_valid, correlated_fit = True, inv_chol_cov_matrix = [chol_inv_valid,chol_inv_keys_combined_fit])
+    chol_inv_invalid_shape1 = np.zeros((len(yvals),len(yvals)-1))
+    chol_inv_invalid_shape2 = np.zeros((len(yvals)+2,len(yvals)))
+
+    # for an uncombined fit
+    with pytest.raises(TypeError):
+        pe.least_squares(xvals, yvals, func_valid, correlated_fit = True, inv_chol_cov_matrix = [chol_inv_invalid_shape1,chol_inv_keys])
+    with pytest.raises(TypeError):
+        pe.least_squares(xvals, yvals, func_valid,correlated_fit = True, inv_chol_cov_matrix = [chol_inv_invalid_shape2,chol_inv_keys])
+    with pytest.raises(ValueError):
+        pe.least_squares(xvals, yvals, func_valid,correlated_fit = True, inv_chol_cov_matrix = [chol_inv_valid,chol_inv_keys_combined_fit_invalid])
+
+    #repeat for a combined fit
+    with pytest.raises(TypeError):
+        pe.least_squares(xvals_dict, yvals_dict,func_dict_valid, correlated_fit = True, inv_chol_cov_matrix = [chol_inv_invalid_shape1,chol_inv_keys_combined_fit])
+    with pytest.raises(TypeError):
+        pe.least_squares(xvals_dict, yvals_dict,func_dict_valid, correlated_fit = True, inv_chol_cov_matrix = [chol_inv_invalid_shape2,chol_inv_keys_combined_fit])
+    with pytest.raises(ValueError):
+        pe.least_squares(xvals_dict, yvals_dict,func_dict_valid, correlated_fit = True, inv_chol_cov_matrix = [chol_inv_valid,chol_inv_keys_combined_fit_invalid])
 
 def test_correlated_fit():
     num_samples = 400
@@ -964,6 +1085,21 @@ def test_combined_resplot_qqplot():
     fr = pe.least_squares(xd, yd, fd, resplot=True, qqplot=True)
     plt.close('all')
 
+def test_combined_fit_xerr():
+    fitd = {
+        'a' : lambda p, x: p[0] * x[0] + p[1] * x[1],
+        'b' : lambda p, x: p[0] * x[0] + p[2] * x[1],
+        'c' : lambda p, x: p[0] * x[0] + p[3] * x[1],
+    }
+    yd = {
+        'a': [pe.cov_Obs(3 + .1 * np.random.uniform(), .1**2, 'a' + str(i)) for i in range(5)],
+        'b': [pe.cov_Obs(1 + .1 * np.random.uniform(), .1**2, 'b' + str(i)) for i in range(6)],
+        'c': [pe.cov_Obs(3 + .1 * np.random.uniform(), .1**2, 'c' + str(i)) for i in range(3)],
+    }
+    xd = {k: np.transpose([[1 + .01 * np.random.uniform(), 2] for i in range(len(yd[k]))]) for k in fitd}
+    pe.fits.least_squares(xd, yd, fitd)
+    pe.fits.least_squares(xd, yd, fitd, n_parms=4)
+
 
 def test_x_multidim_fit():
     x1 = np.arange(1, 10)
@@ -1205,6 +1341,54 @@ def test_combined_fit_constant_shape():
     funcs = {"a": lambda a, x: a[0] + a[1] * x,
              "": lambda a, x: a[1] + x * 0}
     pe.fits.least_squares(x, y, funcs, method='migrad')
+    pe.fits.least_squares(x, y, funcs, method='migrad', n_parms=2)
+
+def test_fit_n_parms():
+    # Function that fails if the number of parameters is not specified:
+    def fcn(p, x):                                                          
+        # Assumes first half of terms are A second half are E 
+        NTerms = int(len(p)/2)
+        A = anp.array(p[0:NTerms])[:, np.newaxis]   # shape (n, 1)                                                  
+        E_P = anp.array(p[NTerms:])[:, np.newaxis]    # shape (n, 1)
+        # This if statement handles the case where x is a single value rather than an array                                        
+        if isinstance(x, anp.float64) or isinstance(x, anp.int64) or isinstance(x, float)  or isinstance(x, int):
+            x = anp.array([x])[np.newaxis, :]             # shape (1, m)                                            
+        else:
+            x = anp.array(x)[np.newaxis, :]             # shape (1, m)                                              
+        exp_term = anp.exp(-E_P * x)                      
+        weighted_sum = A * exp_term                            # shape (n, m)                                      
+        return anp.mean(weighted_sum, axis=0)       # shape(m)
+
+    c = pe.Corr([pe.pseudo_Obs(2. * np.exp(-.2 * t) + .4 * np.exp(+.4 * t) + .4 * np.exp(-.6 * t), .1, 'corr') for t in range(12)])
+
+    c.fit(fcn, n_parms=2)
+    c.fit(fcn, n_parms=4)
+
+    xf = [pe.pseudo_Obs(t, .05, 'corr') for t in range(c.T)]
+    yf = [c[t] for t in range(c.T)]
+    pe.fits.total_least_squares(xf, yf, fcn, n_parms=2)
+    pe.fits.total_least_squares(xf, yf, fcn, n_parms=4)
+
+    # Is expected to fail, this is what is fixed with n_parms
+    with pytest.raises(RuntimeError):
+        c.fit(fcn, )
+    with pytest.raises(RuntimeError):
+        pe.fits.total_least_squares(xf, yf, fcn, )
+    # Test for positivity
+    with pytest.raises(ValueError):
+        c.fit(fcn, n_parms=-2)
+    with pytest.raises(ValueError):
+        pe.fits.total_least_squares(xf, yf, fcn, n_parms=-4)
+    # Have to pass an interger
+    with pytest.raises(TypeError):
+        c.fit(fcn, n_parms=2.)
+    with pytest.raises(TypeError):
+        pe.fits.total_least_squares(xf, yf, fcn, n_parms=1.2343)
+    # Improper number of parameters (function should fail)
+    with pytest.raises(ValueError):
+        c.fit(fcn, n_parms=7)
+    with pytest.raises(ValueError):
+        pe.fits.total_least_squares(xf, yf, fcn, n_parms=5)
 
 
 def fit_general(x, y, func, silent=False, **kwargs):
@@ -1427,3 +1611,81 @@ def old_prior_fit(x, y, func, priors, silent=False, **kwargs):
         qqplot(x, y, func, result)
 
     return output
+
+def test_dof_prior_fit():
+    """Performs an uncorrelated fit with a prior to uncorrelated data then
+    the expected chisquare and the usual dof need to agree"""
+    N = 5
+
+    def fitf(a, x):
+        return a[0] + 0 * x
+
+    x = [1. for i in range(N)]
+    y = [pe.cov_Obs(i, .1, '%d' % (i)) for i in range(N)]
+    [o.gm() for o in y]
+    res = pe.fits.least_squares(x, y, fitf, expected_chisquare=True, priors=[pe.cov_Obs(3, 1, 'p')])
+    assert res.chisquare_by_expected_chisquare == res.chisquare_by_dof
+    
+    num_samples = 400
+    N = 10
+
+    x = norm.rvs(size=(N, num_samples)) # generate random numbers
+
+    r = np.zeros((N, N))
+    for i in range(N):
+        for j in range(N):
+            if(i==j):
+                r[i, j] = 1.0 # element in correlation matrix
+
+    errl = np.sqrt([3.4, 2.5, 3.6, 2.8, 4.2, 4.7, 4.9, 5.1, 3.2, 4.2]) # set y errors
+    for i in range(N):
+        for j in range(N):
+            if(i==j):
+                r[i, j] *= errl[i] * errl[j] # element in covariance matrix
+
+    c = cholesky(r, lower=True)
+    y = np.dot(c, x)
+    x = np.arange(N)
+    x_dict = {}
+    y_dict = {}
+    for i,item in enumerate(x):
+        x_dict[str(item)] = [x[i]]
+
+    for linear in [True, False]:
+        data = []
+        for i in range(N):
+            if linear:
+                data.append(pe.Obs([[i + 1 + o for o in y[i]]], ['ens'+str(i)]))
+            else:
+                data.append(pe.Obs([[np.exp(-(i + 1)) + np.exp(-(i + 1)) * o for o in y[i]]], ['ens'+str(i)]))
+
+        [o.gamma_method() for o in data]
+
+        data_dict = {}
+        for i,item in enumerate(x):
+            data_dict[str(item)] = [data[i]]
+
+        corr = pe.covariance(data, correlation=True)
+        chol = np.linalg.cholesky(corr)
+        covdiag = np.diag(1 / np.asarray([o.dvalue for o in data]))
+        chol_inv = scipy.linalg.solve_triangular(chol, covdiag, lower=True)
+        chol_inv_keys = [""]
+        chol_inv_keys_combined_fit = [str(item) for i,item in enumerate(x)]
+
+        if linear:
+            def fitf(p, x):
+                return p[1] + p[0] * x
+            fitf_dict = {}
+            for i,item in enumerate(x):
+                fitf_dict[str(item)] = fitf
+        else:
+            def fitf(p, x):
+                return p[1] * anp.exp(-p[0] * x)
+            fitf_dict = {}
+            for i,item in enumerate(x):
+                fitf_dict[str(item)] = fitf
+
+        fit_exp = pe.least_squares(x, data, fitf, expected_chisquare=True, priors = {0:pe.cov_Obs(1.0, 1, 'p')})
+        fit_cov = pe.least_squares(x, data, fitf,  correlated_fit = True, inv_chol_cov_matrix = [chol_inv,chol_inv_keys],  priors = {0:pe.cov_Obs(1.0, 1, 'p')})
+        assert np.isclose(fit_exp.chisquare_by_expected_chisquare,fit_exp.chisquare_by_dof,atol=1e-8)
+        assert np.isclose(fit_exp.chisquare_by_expected_chisquare,fit_cov.chisquare_by_dof,atol=1e-8)

tests/json_io_test.py

@@ -12,7 +12,7 @@ def test_jsonio():
     o = pe.pseudo_Obs(1.0, .2, 'one')
     o2 = pe.pseudo_Obs(0.5, .1, 'two|r1')
     o3 = pe.pseudo_Obs(0.5, .1, 'two|r2')
-    o4 = pe.merge_obs([o2, o3])
+    o4 = pe.merge_obs([o2, o3, pe.pseudo_Obs(0.5, .1, 'two|r3', samples=3221)])
     otag = 'This has been merged!'
     o4.tag = otag
     do = o - .2 * o4
@@ -101,8 +101,8 @@ def test_json_string_reconstruction():
 
 
 def test_json_corr_io():
-    my_list = [pe.Obs([np.random.normal(1.0, 0.1, 100)], ['ens1']) for o in range(8)]
-    rw_list = pe.reweight(pe.Obs([np.random.normal(1.0, 0.1, 100)], ['ens1']), my_list)
+    my_list = [pe.Obs([np.random.normal(1.0, 0.1, 100), np.random.normal(1.0, 0.1, 321)], ['ens1|r1', 'ens1|r2'], idl=[range(1, 201, 2), range(321)]) for o in range(8)]
+    rw_list = pe.reweight(pe.Obs([np.random.normal(1.0, 0.1, 100), np.random.normal(1.0, 0.1, 321)], ['ens1|r1', 'ens1|r2'], idl=[range(1, 201, 2), range(321)]), my_list)
 
     for obs_list in [my_list, rw_list]:
         for tag in [None, "test"]:
@@ -111,40 +111,51 @@ def test_json_corr_io():
                 for corr_tag in [None, 'my_Corr_tag']:
                     for prange in [None, [3, 6]]:
                         for gap in [False, True]:
-                            my_corr = pe.Corr(obs_list, padding=[pad, pad], prange=prange)
-                            my_corr.tag = corr_tag
-                            if gap:
-                                my_corr.content[4] = None
-                            pe.input.json.dump_to_json(my_corr, 'corr')
-                            recover = pe.input.json.load_json('corr')
-                            os.remove('corr.json.gz')
-                            assert np.all([o.is_zero() for o in [x for x in (my_corr - recover) if x is not None]])
-                            for index, entry in enumerate(my_corr):
-                                if entry is None:
-                                    assert recover[index] is None
-                            assert my_corr.tag == recover.tag
-                            assert my_corr.prange == recover.prange
-                            assert my_corr.reweighted == recover.reweighted
+                            for mult in [1., pe.cov_Obs([12.22, 1.21], [.212**2, .11**2], 'renorm')[0]]:
+                                my_corr = mult * pe.Corr(obs_list, padding=[pad, pad], prange=prange)
+                                my_corr.tag = corr_tag
+                                if gap:
+                                    my_corr.content[4] = None
+                                pe.input.json.dump_to_json(my_corr, 'corr')
+                                recover = pe.input.json.load_json('corr')
+                                os.remove('corr.json.gz')
+                                assert np.all([o.is_zero() for o in [x for x in (my_corr - recover) if x is not None]])
+                                for index, entry in enumerate(my_corr):
+                                    if entry is None:
+                                        assert recover[index] is None
+                                assert my_corr.tag == recover.tag
+                                assert my_corr.prange == recover.prange
+                                assert my_corr.reweighted == recover.reweighted
 
 
 def test_json_corr_2d_io():
-    obs_list = [np.array([[pe.pseudo_Obs(1.0 + i, 0.1 * i, 'test'), pe.pseudo_Obs(0.0, 0.1 * i, 'test')], [pe.pseudo_Obs(0.0, 0.1 * i, 'test'), pe.pseudo_Obs(1.0 + i, 0.1 * i, 'test')]]) for i in range(4)]
+    obs_list = [np.array([
+        [
+         pe.merge_obs([pe.pseudo_Obs(1.0 + i, 0.1 * i, 'test|r2'), pe.pseudo_Obs(1.0 + i, 0.1 * i, 'test|r1', samples=321)]), 
+         pe.merge_obs([pe.pseudo_Obs(0.0, 0.1 * i, 'test|r2'), pe.pseudo_Obs(0.0, 0.1 * i, 'test|r1', samples=321)]),
+        ], 
+        [
+         pe.merge_obs([pe.pseudo_Obs(0.0, 0.1 * i, 'test|r2'), pe.pseudo_Obs(0.0, 0.1 * i, 'test|r1', samples=321),]),
+         pe.merge_obs([pe.pseudo_Obs(1.0 + i, 0.1 * i, 'test|r2'), pe.pseudo_Obs(1.0 + i, 0.1 * i, 'test|r1', samples=321)]),
+        ],
+        ]) for i in range(4)]
 
     for tag in [None, "test"]:
         obs_list[3][0, 1].tag = tag
         for padding in [0, 1]:
             for prange in [None, [3, 6]]:
-                my_corr = pe.Corr(obs_list, padding=[padding, padding], prange=prange)
-                my_corr.tag = tag
-                pe.input.json.dump_to_json(my_corr, 'corr')
-                recover = pe.input.json.load_json('corr')
-                os.remove('corr.json.gz')
-                assert np.all([np.all([o.is_zero() for o in q]) for q in [x.ravel() for x in (my_corr - recover) if x is not None]])
-                for index, entry in enumerate(my_corr):
-                    if entry is None:
-                        assert recover[index] is None
-                assert my_corr.tag == recover.tag
-                assert my_corr.prange == recover.prange
+                for mult in [1., pe.cov_Obs([12.22, 1.21], [.212**2, .11**2], 'renorm')[0]]:
+                    my_corr = mult * pe.Corr(obs_list, padding=[padding, padding], prange=prange)
+                    my_corr.tag = tag
+                    pe.input.json.dump_to_json(my_corr, 'corr')
+                    recover = pe.input.json.load_json('corr')
+                    os.remove('corr.json.gz')
+                    assert np.all([np.all([o.is_zero() for o in q]) for q in [x.ravel() for x in (my_corr - recover) if x is not None]])
+                    for index, entry in enumerate(my_corr):
+                        if entry is None:
+                            assert recover[index] is None
+                    assert my_corr.tag == recover.tag
+                    assert my_corr.prange == recover.prange
 
 
 def test_json_dict_io():
@@ -211,6 +222,7 @@ def test_json_dict_io():
             'd': pe.pseudo_Obs(.01, .001, 'testd', samples=10) * pe.cov_Obs(1, .01, 'cov1'),
             'se': None,
             'sf': 1.2,
+            'k': pe.cov_Obs(.1, .001**2, 'cov') * pe.merge_obs([pe.pseudo_Obs(1.0, 0.1, 'test|r2'), pe.pseudo_Obs(1.0, 0.1, 'test|r1', samples=321)]),
         }
     }
 
@@ -314,7 +326,7 @@ def test_dobsio():
 
     o2 = pe.pseudo_Obs(0.5, .1, 'two|r1')
     o3 = pe.pseudo_Obs(0.5, .1, 'two|r2')
-    o4 = pe.merge_obs([o2, o3])
+    o4 = pe.merge_obs([o2, o3, pe.pseudo_Obs(0.5, .1, 'two|r3', samples=3221)])
     otag = 'This has been merged!'
     o4.tag = otag
     do = o - .2 * o4
@@ -328,7 +340,7 @@ def test_dobsio():
     o5 /= co2[0]
     o5.tag = 2 * otag
 
-    tt1 = pe.Obs([np.random.rand(100), np.random.rand(100)], ['t|r1', 't|r2'], idl=[range(2, 202, 2), range(22, 222, 2)])
+    tt1 = pe.Obs([np.random.rand(100), np.random.rand(102)], ['t|r1', 't|r2'], idl=[range(2, 202, 2), range(22, 226, 2)])
     tt3 = pe.Obs([np.random.rand(102)], ['qe|r1'])
 
     tt = tt1 + tt3
@@ -337,7 +349,7 @@ def test_dobsio():
 
     tt4 = pe.Obs([np.random.rand(100), np.random.rand(100)], ['t|r1', 't|r2'], idl=[range(1, 101, 1), range(2, 202, 2)])
 
-    ol = [o2, o3, o4, do, o5, tt, tt4, np.log(tt4 / o5**2), np.exp(o5 + np.log(co3 / tt3 + o4) / tt)]
+    ol = [o2, o3, o4, do, o5, tt, tt4, np.log(tt4 / o5**2), np.exp(o5 + np.log(co3 / tt3 + o4) / tt), o4.reweight(o4)]
     print(ol)
     fname = 'test_rw'
 
@@ -362,9 +374,12 @@ def test_dobsio():
 
 
 def test_reconstruct_non_linear_r_obs(tmp_path):
-    to = pe.Obs([np.random.rand(500), np.random.rand(500), np.random.rand(111)],
-                ["e|r1", "e|r2", "my_new_ensemble_54^£$|8'[@124435%6^7&()~#"],
-                idl=[range(1, 501), range(0, 500), range(1, 999, 9)])
+    to = (
+        pe.Obs([np.random.rand(500), np.random.rand(1200)],
+                ["e|r1", "e|r2", ],
+                idl=[range(1, 501), range(0, 1200)])
+        + pe.Obs([np.random.rand(111)], ["my_new_ensemble_54^£$|8'[@124435%6^7&()~#"], idl=[range(1, 999, 9)])
+        )
     to = np.log(to ** 2) / to
     to.dump((tmp_path / "test_equality").as_posix())
     ro = pe.input.json.load_json((tmp_path / "test_equality").as_posix())
@@ -372,9 +387,12 @@ def test_reconstruct_non_linear_r_obs(tmp_path):
 
 
 def test_reconstruct_non_linear_r_obs_list(tmp_path):
-    to = pe.Obs([np.random.rand(500), np.random.rand(500), np.random.rand(111)],
-                ["e|r1", "e|r2", "my_new_ensemble_54^£$|8'[@124435%6^7&()~#"],
-                idl=[range(1, 501), range(0, 500), range(1, 999, 9)])
+    to = (
+        pe.Obs([np.random.rand(500), np.random.rand(1200)],
+                ["e|r1", "e|r2", ],
+                idl=[range(1, 501), range(0, 1200)])
+        + pe.Obs([np.random.rand(111)], ["my_new_ensemble_54^£$|8'[@124435%6^7&()~#"], idl=[range(1, 999, 9)])
+        )
     to = np.log(to ** 2) / to
     for to_list in [[to, to, to], np.array([to, to, to])]:
         pe.input.json.dump_to_json(to_list, (tmp_path / "test_equality_list").as_posix())

tests/linalg_test.py

@@ -34,7 +34,7 @@ def test_matmul():
             my_list = []
             length = 100 + np.random.randint(200)
             for i in range(dim ** 2):
-                my_list.append(pe.Obs([np.random.rand(length), np.random.rand(length + 1)], ['t1', 't2']))
+                my_list.append(pe.Obs([np.random.rand(length)], ['t1']) + pe.Obs([np.random.rand(length + 1)], ['t2']))
             my_array = const * np.array(my_list).reshape((dim, dim))
             tt = pe.linalg.matmul(my_array, my_array) - my_array @ my_array
             for t, e in np.ndenumerate(tt):
@@ -43,8 +43,8 @@ def test_matmul():
             my_list = []
             length = 100 + np.random.randint(200)
             for i in range(dim ** 2):
-                my_list.append(pe.CObs(pe.Obs([np.random.rand(length), np.random.rand(length + 1)], ['t1', 't2']),
-                                       pe.Obs([np.random.rand(length), np.random.rand(length + 1)], ['t1', 't2'])))
+                my_list.append(pe.CObs(pe.Obs([np.random.rand(length)], ['t1']) + pe.Obs([np.random.rand(length + 1)], ['t2']),
+                                       pe.Obs([np.random.rand(length)], ['t1']) + pe.Obs([np.random.rand(length + 1)], ['t2'])))
             my_array = np.array(my_list).reshape((dim, dim)) * const
             tt = pe.linalg.matmul(my_array, my_array) - my_array @ my_array
             for t, e in np.ndenumerate(tt):
@@ -151,7 +151,7 @@ def test_multi_dot():
         my_list = []
         length = 1000 + np.random.randint(200)
         for i in range(dim ** 2):
-            my_list.append(pe.Obs([np.random.rand(length), np.random.rand(length + 1)], ['t1', 't2']))
+            my_list.append(pe.Obs([np.random.rand(length)], ['t1']) + pe.Obs([np.random.rand(length + 1)], ['t2']))
         my_array = pe.cov_Obs(1.0, 0.002, 'cov') * np.array(my_list).reshape((dim, dim))
         tt = pe.linalg.matmul(my_array, my_array, my_array, my_array) - my_array @ my_array @ my_array @ my_array
         for t, e in np.ndenumerate(tt):
@@ -160,8 +160,8 @@ def test_multi_dot():
         my_list = []
         length = 1000 + np.random.randint(200)
         for i in range(dim ** 2):
-            my_list.append(pe.CObs(pe.Obs([np.random.rand(length), np.random.rand(length + 1)], ['t1', 't2']),
-                                   pe.Obs([np.random.rand(length), np.random.rand(length + 1)], ['t1', 't2'])))
+            my_list.append(pe.CObs(pe.Obs([np.random.rand(length)], ['t1']) + pe.Obs([np.random.rand(length + 1)], ['t2']),
+                                   pe.Obs([np.random.rand(length)], ['t1']) + pe.Obs([np.random.rand(length + 1)], ['t2'])))
         my_array = np.array(my_list).reshape((dim, dim)) * pe.cov_Obs(1.0, 0.002, 'cov')
         tt = pe.linalg.matmul(my_array, my_array, my_array, my_array) - my_array @ my_array @ my_array @ my_array
         for t, e in np.ndenumerate(tt):
@@ -209,7 +209,7 @@ def test_irregular_matrix_inverse():
     for idl in [range(8, 508, 10), range(250, 273), [2, 8, 19, 20, 78, 99, 828, 10548979]]:
         irregular_array = []
         for i in range(dim ** 2):
-            irregular_array.append(pe.Obs([np.random.normal(1.1, 0.2, len(idl)), np.random.normal(0.25, 0.1, 10)], ['ens1', 'ens2'], idl=[idl, range(1, 11)]))
+            irregular_array.append(pe.Obs([np.random.normal(1.1, 0.2, len(idl))], ['ens1'], idl=[idl]) + pe.Obs([np.random.normal(0.25, 0.1, 10)], ['ens2'], idl=[range(1, 11)]))
         irregular_matrix = np.array(irregular_array).reshape((dim, dim)) * pe.cov_Obs(1.0, 0.002, 'cov') * pe.pseudo_Obs(1.0, 0.002, 'ens2|r23')
 
         invertible_irregular_matrix = np.identity(dim) + irregular_matrix @ irregular_matrix.T
@@ -276,10 +276,10 @@ def test_matrix_functions():
     for (i, j), entry in np.ndenumerate(check_inv):
         entry.gamma_method()
         if(i == j):
-            assert math.isclose(entry.value, 1.0, abs_tol=1e-9), 'value ' + str(i) + ',' + str(j) + ' ' + str(entry.value)
+            assert math.isclose(entry.value, 1.0, abs_tol=2e-9), 'value ' + str(i) + ',' + str(j) + ' ' + str(entry.value)
         else:
-            assert math.isclose(entry.value, 0.0, abs_tol=1e-9), 'value ' + str(i) + ',' + str(j) + ' ' + str(entry.value)
-        assert math.isclose(entry.dvalue, 0.0, abs_tol=1e-9), 'dvalue ' + str(i) + ',' + str(j) + ' ' + str(entry.dvalue)
+            assert math.isclose(entry.value, 0.0, abs_tol=2e-9), 'value ' + str(i) + ',' + str(j) + ' ' + str(entry.value)
+        assert math.isclose(entry.dvalue, 0.0, abs_tol=2e-9), 'dvalue ' + str(i) + ',' + str(j) + ' ' + str(entry.dvalue)
 
     # Check Cholesky decomposition
     sym = np.dot(matrix, matrix.T)

tests/obs_test.py

@@ -61,9 +61,9 @@ def test_Obs_exceptions():
         my_obs.plot_rep_dist()
     with pytest.raises(Exception):
         my_obs.plot_piechart()
-    with pytest.raises(Exception):
+    with pytest.raises(TypeError):
         my_obs.gamma_method(S='2.3')
-    with pytest.raises(Exception):
+    with pytest.raises(ValueError):
         my_obs.gamma_method(tau_exp=2.3)
     my_obs.gamma_method()
     my_obs.details()
@@ -152,7 +152,7 @@ def test_function_overloading():
     np.arccos(1 / b)
     np.arctan(1 / b)
     np.arctanh(1 / b)
-    np.sinc(1 / b)
+    #np.sinc(1 / b)  # Commented out for now
 
     b ** b
     0.5 ** b
@@ -199,7 +199,7 @@ def test_gamma_method_no_windowing():
         assert np.isclose(np.sqrt(np.var(obs.deltas['ens'], ddof=1) / obs.shape['ens']), obs.dvalue)
         obs.gamma_method(S=1.1)
         assert obs.e_tauint['ens'] > 0.5
-    with pytest.raises(Exception):
+    with pytest.raises(ValueError):
         obs.gamma_method(S=-0.2)
 
 
@@ -333,7 +333,7 @@ def test_derived_observables():
 
 def test_multi_ens():
     names = ['A0', 'A1|r001', 'A1|r002']
-    test_obs = pe.Obs([np.random.rand(50), np.random.rand(50), np.random.rand(50)], names)
+    test_obs = pe.Obs([np.random.rand(50)], names[:1]) + pe.Obs([np.random.rand(50), np.random.rand(50)], names[1:])
     assert test_obs.e_names == ['A0', 'A1']
     assert test_obs.e_content['A0'] == ['A0']
     assert test_obs.e_content['A1'] == ['A1|r001', 'A1|r002']
@@ -345,6 +345,9 @@ def test_multi_ens():
         ensembles.append(str(i))
     assert my_sum.e_names == sorted(ensembles)
 
+    with pytest.raises(ValueError):
+        test_obs = pe.Obs([np.random.rand(50), np.random.rand(50), np.random.rand(50)], names)
+
 
 def test_multi_ens2():
     names = ['ens', 'e', 'en', 'e|r010', 'E|er', 'ens|', 'Ens|34', 'ens|r548984654ez4e3t34terh']
@@ -461,6 +464,18 @@ def test_cobs_overloading():
     obs / cobs
 
 
+def test_pow():
+    data = [1, 2.341, pe.pseudo_Obs(4.8, 0.48, "test_obs"), pe.cov_Obs(1.1, 0.3 ** 2, "test_cov_obs")]
+
+    for d in data:
+        assert d * d == d ** 2
+        assert d * d * d == d ** 3
+
+        for d2 in data:
+            assert np.log(d ** d2) == d2 * np.log(d)
+            assert (d ** d2) ** (1 / d2) == d
+
+
 def test_reweighting():
     my_obs = pe.Obs([np.random.rand(1000)], ['t'])
     assert not my_obs.reweighted
@@ -478,26 +493,33 @@ def test_reweighting():
     r_obs2 = r_obs[0] * my_obs
     assert r_obs2.reweighted
     my_covobs = pe.cov_Obs(1.0, 0.003, 'cov')
-    with pytest.raises(Exception):
+    with pytest.raises(ValueError):
         pe.reweight(my_obs, [my_covobs])
     my_obs2 = pe.Obs([np.random.rand(1000)], ['t2'])
-    with pytest.raises(Exception):
+    with pytest.raises(ValueError):
         pe.reweight(my_obs, [my_obs + my_obs2])
-    with pytest.raises(Exception):
+    with pytest.raises(ValueError):
         pe.reweight(my_irregular_obs, [my_obs])
 
+    my_merged_obs = my_obs + pe.Obs([np.random.rand(1000)], ['q'])
+    with pytest.raises(ValueError):
+        pe.reweight(my_merged_obs, [my_merged_obs])
+
 
 def test_merge_obs():
-    my_obs1 = pe.Obs([np.random.rand(100)], ['t'])
-    my_obs2 = pe.Obs([np.random.rand(100)], ['q'], idl=[range(1, 200, 2)])
+    my_obs1 = pe.Obs([np.random.normal(1, .1, 100)], ['t|1'])
+    my_obs2 = pe.Obs([np.random.normal(1, .1, 100)], ['t|2'], idl=[range(1, 200, 2)])
     merged = pe.merge_obs([my_obs1, my_obs2])
-    diff = merged - my_obs2 - my_obs1
-    assert diff == -(my_obs1.value + my_obs2.value) / 2
-    with pytest.raises(Exception):
+    diff = merged - (my_obs2 + my_obs1) / 2
+    assert np.isclose(0, diff.value, atol=1e-16)
+    with pytest.raises(ValueError):
         pe.merge_obs([my_obs1, my_obs1])
     my_covobs = pe.cov_Obs(1.0, 0.003, 'cov')
-    with pytest.raises(Exception):
+    with pytest.raises(ValueError):
         pe.merge_obs([my_obs1, my_covobs])
+    my_obs3 = pe.Obs([np.random.rand(100)], ['q|2'], idl=[range(1, 200, 2)])
+    with pytest.raises(ValueError):
+        pe.merge_obs([my_obs1, my_obs3])
 
 
 
@@ -519,23 +541,26 @@ def test_correlate():
     assert corr1 == corr2
 
     my_obs3 = pe.Obs([np.random.rand(100)], ['t'], idl=[range(2, 102)])
-    with pytest.raises(Exception):
+    with pytest.raises(ValueError):
         pe.correlate(my_obs1, my_obs3)
 
     my_obs4 = pe.Obs([np.random.rand(99)], ['t'])
-    with pytest.raises(Exception):
+    with pytest.raises(ValueError):
         pe.correlate(my_obs1, my_obs4)
 
     my_obs5 = pe.Obs([np.random.rand(100)], ['t'], idl=[range(5, 505, 5)])
     my_obs6 = pe.Obs([np.random.rand(100)], ['t'], idl=[range(5, 505, 5)])
     corr3 = pe.correlate(my_obs5, my_obs6)
     assert my_obs5.idl == corr3.idl
+    my_obs7 = pe.Obs([np.random.rand(99)], ['q'])
+    with pytest.raises(ValueError):
+        pe.correlate(my_obs1, my_obs7)
 
     my_new_obs = pe.Obs([np.random.rand(100)], ['q3'])
-    with pytest.raises(Exception):
+    with pytest.raises(ValueError):
         pe.correlate(my_obs1, my_new_obs)
     my_covobs = pe.cov_Obs(1.0, 0.003, 'cov')
-    with pytest.raises(Exception):
+    with pytest.raises(ValueError):
         pe.correlate(my_covobs, my_covobs)
     r_obs = pe.reweight(my_obs1, [my_obs1])[0]
     with pytest.warns(RuntimeWarning):
@@ -554,11 +579,11 @@ def test_merge_idx():
 
     for j in range(5):
         idll = [range(1, int(round(np.random.uniform(300, 700))), int(round(np.random.uniform(1, 14)))) for i in range(10)]
-        assert pe.obs._merge_idx(idll) == sorted(set().union(*idll))
+        assert list(pe.obs._merge_idx(idll)) == sorted(set().union(*idll))
 
     for j in range(5):
         idll = [range(int(round(np.random.uniform(1, 28))), int(round(np.random.uniform(300, 700))), int(round(np.random.uniform(1, 14)))) for i in range(10)]
-        assert pe.obs._merge_idx(idll) == sorted(set().union(*idll))
+        assert list(pe.obs._merge_idx(idll)) == sorted(set().union(*idll))
 
     idl = [list(np.arange(1, 14)) + list(range(16, 100, 4)), range(4, 604, 4), [2, 4, 5, 6, 8, 9, 12, 24], range(1, 20, 1), range(50, 789, 7)]
     new_idx = pe.obs._merge_idx(idl)
@@ -669,14 +694,14 @@ def test_gamma_method_irregular():
     assert (a.dvalue - 5 * a.ddvalue < expe and expe < a.dvalue + 5 * a.ddvalue)
 
     arr2 = np.random.normal(1, .2, size=N)
-    afull = pe.Obs([arr, arr2], ['a1', 'a2'])
+    afull = pe.Obs([arr], ['a1']) + pe.Obs([arr2], ['a2'])
 
     configs = np.ones_like(arr2)
     for i in np.random.uniform(0, len(arr2), size=int(.8*N)):
         configs[int(i)] = 0
     zero_arr2 = [arr2[i] for i in range(len(arr2)) if not configs[i] == 0]
     idx2 = [i + 1 for i in range(len(configs)) if configs[i] == 1]
-    a = pe.Obs([zero_arr, zero_arr2], ['a1', 'a2'], idl=[idx, idx2])
+    a = pe.Obs([zero_arr], ['a1'], idl=[idx]) + pe.Obs([zero_arr2], ['a2'], idl=[idx2])
 
     afull.gamma_method()
     a.gamma_method()
@@ -762,7 +787,7 @@ def test_gamma_method_irregular():
     my_obs.gm()
     idl += [range(1, 400, 4)]
     my_obs = pe.Obs([dat for i in range(len(idl))], ['%s|%d' % ('A', i) for i in range(len(idl))], idl=idl)
-    with pytest.raises(Exception):
+    with pytest.raises(ValueError):
         my_obs.gm()
 
     # check cases where tau is large compared to the chain length
@@ -1010,7 +1035,7 @@ def test_correlation_intersection_of_idls():
 
 
 def test_covariance_non_identical_objects():
-    obs1 = pe.Obs([np.random.normal(1.0, 0.1, 1000), np.random.normal(1.0, 0.1, 1000), np.random.normal(1.0, 0.1, 732)], ["ens|r1", "ens|r2", "ens2"])
+    obs1 = pe.Obs([np.random.normal(1.0, 0.1, 1000), np.random.normal(1.0, 0.1, 1000)], ["ens|r1", "ens|r2"]) + pe.Obs([np.random.normal(1.0, 0.1, 732)], ['ens2'])
     obs1.gamma_method()
     obs2 = obs1 + 1e-18
     obs2.gamma_method()
@@ -1063,6 +1088,27 @@ def test_covariance_reorder_non_overlapping_data():
     assert np.isclose(corr1[0, 1], corr2[0, 1], atol=1e-14)
 
 
+def test_sort_corr():
+    xd = {
+    'b': [1, 2, 3],
+    'a': [2.2, 4.4],
+    'c': [3.7, 5.1]
+    }
+
+    yd = {k : pe.cov_Obs(xd[k], [.2 * o for o in xd[k]], k) for k in xd}
+    key_orig = list(yd.keys())
+    y_all = np.concatenate([np.array(yd[key]) for key in key_orig])
+    [o.gm() for o in y_all]
+    cov = pe.covariance(y_all)
+
+    key_ls = key_sorted = sorted(key_orig)
+    y_sorted = np.concatenate([np.array(yd[key]) for key in key_sorted])
+    [o.gm() for o in y_sorted]
+    cov_sorted = pe.covariance(y_sorted)
+    retcov = pe.obs.sort_corr(cov, key_orig, yd)
+    assert np.sum(retcov - cov_sorted) == 0
+
+
 def test_empty_obs():
     o = pe.Obs([np.random.rand(100)], ['test'])
     q = o + pe.Obs([], [], means=[])
@@ -1073,6 +1119,9 @@ def test_reweight_method():
     obs1 = pe.pseudo_Obs(0.2, 0.01, 'test')
     rw = pe.pseudo_Obs(0.999, 0.001, 'test')
     assert obs1.reweight(rw) == pe.reweight(rw, [obs1])[0]
+    rw2 = pe.pseudo_Obs(0.999, 0.001, 'test2')
+    with pytest.raises(ValueError):
+        obs1.reweight(rw2)
 
 
 def test_jackknife():
@@ -1089,7 +1138,7 @@ def test_jackknife():
 
     assert np.allclose(tmp_jacks, my_obs.export_jackknife())
     my_new_obs = my_obs + pe.Obs([full_data], ['test2'])
-    with pytest.raises(Exception):
+    with pytest.raises(ValueError):
         my_new_obs.export_jackknife()
 
 
@@ -1436,4 +1485,4 @@ def test_missing_replica():
 
     for op in [[O1O2, O1O2b], [O1O2O3, O1O2O3b]]:
         assert np.isclose(op[1].value, op[0].value)
-        assert np.isclose(op[1].dvalue, op[0].dvalue, atol=0, rtol=5e-2)
+        assert np.isclose(op[1].dvalue, op[0].dvalue, atol=0, rtol=5e-2)

tests/sfcf_in_test.py

@@ -24,10 +24,10 @@ def build_test_environment(path, env_type, cfgs, reps):
             os.mkdir(path + "/data_c/data_c_r"+str(i))
             for j in range(1, cfgs+1):
                 shutil.copy(path + "/data_c/data_c_r0/data_c_r0_n1", path + "/data_c/data_c_r"+str(i)+"/data_c_r"+str(i)+"_n"+str(j))
-    elif env_type == "a":
+    elif env_type in ["a", "apf"]:
         for i in range(1, reps):
             for corr in ["f_1", "f_A", "F_V0"]:
-                shutil.copy(path + "/data_a/data_a_r0." + corr, path + "/data_a/data_a_r" + str(i) + "." + corr)
+                shutil.copy(path + "/data_" + env_type + "/data_" + env_type + "_r0." + corr, path + "/data_" + env_type + "/data_" + env_type + "_r" + str(i) + "." + corr)
 
 
 def test_o_bb(tmp_path):
@@ -276,6 +276,28 @@ def test_a_bb(tmp_path):
     assert f_1[0].value == 351.1941525454502
 
 
+def test_a_bb_external_idl_func(tmp_path):
+    build_test_environment(str(tmp_path), "a", 5, 3)
+    def extract_idl(s: str) -> int:
+        return int(s.split("n")[-1])
+    f_1 = sfin.read_sfcf(str(tmp_path) + "/data_a", "data_a", "f_1", quarks="lquark lquark", wf=0, wf2=0, version="2.0a", corr_type="bb", cfg_func=extract_idl)
+    print(f_1)
+    assert len(f_1) == 1
+    assert list(f_1[0].shape.keys()) == ["data_a_|r0", "data_a_|r1", "data_a_|r2"]
+    assert f_1[0].value == 351.1941525454502
+
+
+def test_a_bb_external_idl_func_postfix(tmp_path):
+    build_test_environment(str(tmp_path), "apf", 5, 3)
+    def extract_idl(s: str) -> int:
+        return int(s.split("n")[-1][:-5])
+    f_1 = sfin.read_sfcf(str(tmp_path) + "/data_apf", "data_apf", "f_1", quarks="lquark lquark", wf=0, wf2=0, version="2.0a", corr_type="bb", cfg_func=extract_idl)
+    print(f_1)
+    assert len(f_1) == 1
+    assert list(f_1[0].shape.keys()) == ["data_apf_|r0", "data_apf_|r1", "data_apf_|r2"]
+    assert f_1[0].value == 351.1941525454502
+
+
 def test_a_bi(tmp_path):
     build_test_environment(str(tmp_path), "a", 5, 3)
     f_A = sfin.read_sfcf(str(tmp_path) + "/data_a", "data_a", "f_A", quarks="lquark lquark", wf=0, version="2.0a")
@@ -287,6 +309,32 @@ def test_a_bi(tmp_path):
     assert f_A[2].value == -41.025094911185185
 
 
+def test_a_bi_external_idl_func(tmp_path):
+    build_test_environment(str(tmp_path), "a", 5, 3)
+    def extract_idl(s: str) -> int:
+        return int(s.split("n")[-1])
+    f_A = sfin.read_sfcf(str(tmp_path) + "/data_a", "data_a", "f_A", quarks="lquark lquark", wf=0, version="2.0a", cfg_func=extract_idl)
+    print(f_A)
+    assert len(f_A) == 3
+    assert list(f_A[0].shape.keys()) == ["data_a_|r0", "data_a_|r1", "data_a_|r2"]
+    assert f_A[0].value == 65.4711887279723
+    assert f_A[1].value == 1.0447210336915187
+    assert f_A[2].value == -41.025094911185185
+
+
+def test_a_bi_external_idl_func_postfix(tmp_path):
+    build_test_environment(str(tmp_path), "apf", 5, 3)
+    def extract_idl(s: str) -> int:
+        return int(s.split("n")[-1][:-5])
+    f_A = sfin.read_sfcf(str(tmp_path) + "/data_apf", "data_apf", "f_A", quarks="lquark lquark", wf=0, version="2.0a", cfg_func=extract_idl)
+    print(f_A)
+    assert len(f_A) == 3
+    assert list(f_A[0].shape.keys()) == ["data_apf_|r0", "data_apf_|r1", "data_apf_|r2"]
+    assert f_A[0].value == 65.4711887279723
+    assert f_A[1].value == 1.0447210336915187
+    assert f_A[2].value == -41.025094911185185
+
+
 def test_a_bi_files(tmp_path):
     build_test_environment(str(tmp_path), "a", 5, 3)
     f_A = sfin.read_sfcf(str(tmp_path) + "/data_a", "data_a", "f_A", quarks="lquark lquark", wf=0, version="2.0a", files=["data_a_r0.f_A", "data_a_r1.f_A", "data_a_r2.f_A"])
@@ -316,6 +364,31 @@ def test_a_bib(tmp_path):
     assert f_V0[2] == 683.6776090081005
 
 
+def test_a_bib_external_idl_func(tmp_path):
+    build_test_environment(str(tmp_path), "a", 5, 3)
+    def extract_idl(s: str) -> int:
+        return int(s.split("n")[-1])
+    f_V0 = sfin.read_sfcf(str(tmp_path) + "/data_a", "data_a", "F_V0", quarks="lquark lquark", wf=0, wf2=0, version="2.0a", corr_type="bib", cfg_func=extract_idl)
+    print(f_V0)
+    assert len(f_V0) == 3
+    assert list(f_V0[0].shape.keys()) == ["data_a_|r0", "data_a_|r1", "data_a_|r2"]
+    assert f_V0[0] == 683.6776090085115
+    assert f_V0[1] == 661.3188585582334
+    assert f_V0[2] == 683.6776090081005
+
+def test_a_bib_external_idl_func_postfix(tmp_path):
+    build_test_environment(str(tmp_path), "apf", 5, 3)
+    def extract_idl(s: str) -> int:
+        return int(s.split("n")[-1][:-5])
+    f_V0 = sfin.read_sfcf(str(tmp_path) + "/data_apf", "data_apf", "F_V0", quarks="lquark lquark", wf=0, wf2=0, version="2.0a", corr_type="bib", cfg_func=extract_idl)
+    print(f_V0)
+    assert len(f_V0) == 3
+    assert list(f_V0[0].shape.keys()) == ["data_apf_|r0", "data_apf_|r1", "data_apf_|r2"]
+    assert f_V0[0] == 683.6776090085115
+    assert f_V0[1] == 661.3188585582334
+    assert f_V0[2] == 683.6776090081005
+
+
 def test_simple_multi_a(tmp_path):
     build_test_environment(str(tmp_path), "a", 5, 3)
     corrs = sfin.read_sfcf_multi(str(tmp_path) + "/data_a", "data_a", ["F_V0"], quarks_list=["lquark lquark"], wf1_list=[0], wf2_list=[0], version="2.0a", corr_type_list=["bib"])
@@ -387,3 +460,33 @@ def test_find_correlator():
     found_start, found_T = sfin._find_correlator(file, "2.0", "name      f_A\nquarks    lquark lquark\noffset    0\nwf        0", False, False)
     assert found_start == 21
     assert found_T == 3
+
+
+def test_get_rep_name():
+    names = ['data_r0', 'data_r1', 'data_r2']
+    new_names = sfin._get_rep_names(names)
+    assert len(new_names) == 3
+    assert new_names[0] == 'data_|r0'
+    assert new_names[1] == 'data_|r1'
+    assert new_names[2] == 'data_|r2'
+    names = ['data_q0', 'data_q1', 'data_q2']
+    new_names = sfin._get_rep_names(names, rep_sep='q')
+    assert len(new_names) == 3
+    assert new_names[0] == 'data_|q0'
+    assert new_names[1] == 'data_|q1'
+    assert new_names[2] == 'data_|q2'
+
+
+def test_get_appended_rep_name():
+    names = ['data_r0.f_1', 'data_r1.f_1', 'data_r2.f_1']
+    new_names = sfin._get_appended_rep_names(names, 'data', 'f_1')
+    assert len(new_names) == 3
+    assert new_names[0] == 'data_|r0'
+    assert new_names[1] == 'data_|r1'
+    assert new_names[2] == 'data_|r2'
+    names = ['data_q0.f_1', 'data_q1.f_1', 'data_q2.f_1']
+    new_names = sfin._get_appended_rep_names(names, 'data', 'f_1', rep_sep='q')
+    assert len(new_names) == 3
+    assert new_names[0] == 'data_|q0'
+    assert new_names[1] == 'data_|q1'
+    assert new_names[2] == 'data_|q2'