PyFraME 0.5.0__tar.gz → 0.5.1__tar.gz

{pyframe-0.5.0 → pyframe-0.5.1}/CHANGELOG.md

@@ -5,6 +5,11 @@ and this project adheres to [Semantic Versioning](http://semver.org/).
 
 <!-- How to write an entry: see the "Changelog" section of CONTRIBUTING.md. -->
 
+## [0.5.1] 2026-10-20
+### Fixed
+- PyFraME imports again on Python 3.12 and newer, where a recent release of pint, which PyFraME uses through
+  qcelemental, made the import fail.
+
 ## [0.5.0] 2026-10-13
 ### Added
 - Embedding calculations. The new embedding module computes the interaction of a quantum region with its environment

{pyframe-0.5.0 → pyframe-0.5.1}/CITATION

@@ -1,6 +1,6 @@
-@misc{pyframe:0.5.0,
+@misc{pyframe:0.5.1,
       author = {Olsen, J. M. H. and Reinholdt, P. and Vester, J. and Heegaard, T. N. and Berger, G.},
-      title = {{PyFraME}: {P}ython framework for {F}ragment-based {M}ultiscale {E}mbedding (version 0.5.0)},
+      title = {{PyFraME}: {P}ython framework for {F}ragment-based {M}ultiscale {E}mbedding (version 0.5.1)},
       year = {2026},
-      doi = {10.5281/zenodo.22996201},
+      doi = {10.5281/zenodo.23496949},
       note = {See https://gitlab.com/pyframe-project/pyframe}}

{pyframe-0.5.0 → pyframe-0.5.1}/CITATION.cff

@@ -2,13 +2,13 @@ cff-version: 1.2.0
 message: If you use PyFraME, please cite the version you used as below.
 title: "PyFraME: Python framework for Fragment-based Multiscale Embedding"
 type: software
-version: 0.5.0
-date-released: "2026-10-13"
-doi: 10.5281/zenodo.22996201
+version: 0.5.1
+date-released: "2026-10-20"
+doi: 10.5281/zenodo.23496949
 identifiers:
   - type: doi
-    value: 10.5281/zenodo.22996201
-    description: This version, 0.5.0.
+    value: 10.5281/zenodo.23496949
+    description: This version, 0.5.1.
   - type: doi
     value: 10.5281/zenodo.775113
     description: All versions, resolving to the latest.

{pyframe-0.5.0 → pyframe-0.5.1}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: PyFraME
-Version: 0.5.0
+Version: 0.5.1
 Summary: PyFraME: Python framework for Fragment-based Multiscale Embedding
 Author-email: PyFraME Developers <pyframe-devs@pm.me>
 Maintainer-email: Jógvan Magnus Haugaard Olsen <pyframe-devs@pm.me>
@@ -35,6 +35,7 @@ Requires-Dist: h5py>=3.6
 Requires-Dist: MDAnalysis>=2.10
 Requires-Dist: mpi4py>=4.1
 Requires-Dist: numpy>=1.23.2
+Requires-Dist: pint!=0.26.2
 Requires-Dist: qcelemental>=0.26
 Requires-Dist: scikit-learn>=1.0.2
 Requires-Dist: scipy>=1.8
@@ -136,7 +137,7 @@ How to cite
 To cite PyFraME please use a format similar to the following:
 
 J. M. H. Olsen, P. Reinholdt, J. Vester, T. N. Heegaard, and G. Berger, *PyFraME: Python framework for Fragment-based
-Multiscale Embedding (version 0.5.0)*, **2026**. DOI: 10.5281/zenodo.22996201.
+Multiscale Embedding (version 0.5.1)*, **2026**. DOI: 10.5281/zenodo.23496949.
 See https://gitlab.com/pyframe-project/pyframe.
 
 where the version and DOI should correspond to the actual version that was

{pyframe-0.5.0 → pyframe-0.5.1}/PyFraME.egg-info/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: PyFraME
-Version: 0.5.0
+Version: 0.5.1
 Summary: PyFraME: Python framework for Fragment-based Multiscale Embedding
 Author-email: PyFraME Developers <pyframe-devs@pm.me>
 Maintainer-email: Jógvan Magnus Haugaard Olsen <pyframe-devs@pm.me>
@@ -35,6 +35,7 @@ Requires-Dist: h5py>=3.6
 Requires-Dist: MDAnalysis>=2.10
 Requires-Dist: mpi4py>=4.1
 Requires-Dist: numpy>=1.23.2
+Requires-Dist: pint!=0.26.2
 Requires-Dist: qcelemental>=0.26
 Requires-Dist: scikit-learn>=1.0.2
 Requires-Dist: scipy>=1.8
@@ -136,7 +137,7 @@ How to cite
 To cite PyFraME please use a format similar to the following:
 
 J. M. H. Olsen, P. Reinholdt, J. Vester, T. N. Heegaard, and G. Berger, *PyFraME: Python framework for Fragment-based
-Multiscale Embedding (version 0.5.0)*, **2026**. DOI: 10.5281/zenodo.22996201.
+Multiscale Embedding (version 0.5.1)*, **2026**. DOI: 10.5281/zenodo.23496949.
 See https://gitlab.com/pyframe-project/pyframe.
 
 where the version and DOI should correspond to the actual version that was

{pyframe-0.5.0 → pyframe-0.5.1}/PyFraME.egg-info/requires.txt

@@ -3,6 +3,7 @@ h5py>=3.6
 MDAnalysis>=2.10
 mpi4py>=4.1
 numpy>=1.23.2
+pint!=0.26.2
 qcelemental>=0.26
 scikit-learn>=1.0.2
 scipy>=1.8

{pyframe-0.5.0 → pyframe-0.5.1}/README.md

@@ -91,7 +91,7 @@ How to cite
 To cite PyFraME please use a format similar to the following:
 
 J. M. H. Olsen, P. Reinholdt, J. Vester, T. N. Heegaard, and G. Berger, *PyFraME: Python framework for Fragment-based
-Multiscale Embedding (version 0.5.0)*, **2026**. DOI: 10.5281/zenodo.22996201.
+Multiscale Embedding (version 0.5.1)*, **2026**. DOI: 10.5281/zenodo.23496949.
 See https://gitlab.com/pyframe-project/pyframe.
 
 where the version and DOI should correspond to the actual version that was

{pyframe-0.5.0 → pyframe-0.5.1}/pyframe/__init__.py

@@ -101,11 +101,11 @@ def __dir__() -> list[str]:
 __version__ = version
 __copyright__ = 'Copyright (C) 2017-2026  PyFraME Contributors'
 
-CITATION = """@misc{pyframe:0.5.0,
+CITATION = """@misc{pyframe:0.5.1,
       author = {Olsen, J. M. H. and Reinholdt, P. and Vester, J. and Heegaard, T. N. and Berger, G.},
-      title = {{PyFraME}: {P}ython framework for {F}ragment-based {M}ultiscale {E}mbedding (version 0.5.0)},
+      title = {{PyFraME}: {P}ython framework for {F}ragment-based {M}ultiscale {E}mbedding (version 0.5.1)},
       year = {2026},
-      doi = {10.5281/zenodo.22996201},
+      doi = {10.5281/zenodo.23496949},
       note = {See https://gitlab.com/pyframe-project/pyframe}}"""
 
 LICENSE = """Mozilla Public License Version 2.0

{pyframe-0.5.0 → pyframe-0.5.1}/pyframe/version.py

@@ -5,4 +5,4 @@
 # file, You can obtain one at https://mozilla.org/MPL/2.0/.
 """Single source of the package version, read by pyproject.toml and pyframe/__init__.py."""
 
-version = '0.5.0'
+version = '0.5.1'

{pyframe-0.5.0 → pyframe-0.5.1}/pyproject.toml

@@ -50,6 +50,8 @@ dependencies = [
     "MDAnalysis>=2.10",
     "mpi4py>=4.1",
     "numpy>=1.23.2",
+    # qcelemental cannot build its unit registry with pint 0.26.2, and pyframe.construction then fails to import.
+    "pint!=0.26.2",
     "qcelemental>=0.26",
     "scikit-learn>=1.0.2",
     "scipy>=1.8",