BUG: Allow the ARMC.hdf5 file to store PEP 440 compliant versions

nlesc-nano · May 9, 2023 · 2438469 · 2438469
1 parent 0caad14
commit 2438469
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Showing 3 changed files with 5 additions and 3 deletions.
diff --git a/.github/workflows/pythonpackage.yml b/.github/workflows/pythonpackage.yml
@@ -68,7 +68,7 @@ jobs:
                         pip install git+https://github.com/SCM-NV/PLAMS@master --upgrade
                         pip install git+https://github.com/NLeSC/noodles@master --upgrade
                     elif [[ $SPECIAL"${{ matrix.special }}" == '; minimum version' ]]; then
-                        pip install Nano-Utils==1.2.1 schema==0.7.1 AssertionLib==2.2 noodles==0.3.3 pyyaml==5.1 numpy==1.17 h5py==2.10 pandas==0.24 scipy==1.2.0
+                        pip install Nano-Utils==1.2.1 schema==0.7.1 AssertionLib==2.2 noodles==0.3.3 pyyaml==5.1 numpy==1.17 h5py==2.10 pandas==0.24 scipy==1.2.0 packaging==17.1
                         pip install -e .[test_no_optional]
                     else
                         pip install -e .[test_no_optional]

diff --git a/FOX/io/hdf5_utils.py b/FOX/io/hdf5_utils.py
@@ -43,6 +43,7 @@
 import pandas as pd
 from scm.plams import Settings
 from nanoutils import PathType, group_by_values, recursive_keys
+from packaging.version import Version
 
 from .. import __file__ as _fox_file
 from ..__version__ import __version__
@@ -103,7 +104,7 @@ def create_hdf5(filename: PathType, armc: ARMC) -> None:
 
         f.attrs['super-iteration'] = -1
         f.attrs['sub-iteration'] = -1
-        f.attrs['__version__'] = np.fromiter(__version__.split('.'), count=3, dtype=int)
+        f.attrs['__version__'] = np.fromiter(Version(__version__).release, dtype=np.int64)
 
         commit_hash = get_commit_hash(Path(_fox_file).parents[1])
         f.attrs['commit_hash'] = commit_hash if commit_hash is not None else ""
@@ -180,7 +181,7 @@ def create_xyz_hdf5(filename: PathType,
 
     # Create a new hdf5 xyz files
     with h5py.File(filename_xyz, 'w-', libver='latest') as f:
-        f.attrs['__version__'] = np.fromiter(__version__.split('.'), count=3, dtype=int)
+        f.attrs['__version__'] = np.fromiter(Version(__version__).release, dtype=np.int64)
 
         iterator = (mol for mol in mol_list for _ in phi)
         for i, mol in enumerate(iterator):

diff --git a/setup.py b/setup.py
@@ -112,6 +112,7 @@
         'h5py>=2.10',
         'qmflows>=0.12.0',
         'plams>=1.5.1',
+        'packaging>=17.1',
     ],
     tests_require=tests_require,
     extras_require={