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nlesc-nano / auto-FOX

A library for analyzing potential energy surfaces (PESs) and using the resulting PES descriptors for constructing forcefield parameters.
GNU Lesser General Public License v3.0
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ENH: Add support for lattices in PLAMS/ASE/Auto-FOX interconversions #223

Closed BvB93 closed 3 years ago

BvB93 commented 3 years ago

Xref https://github.com/nlesc-nano/auto-FOX/issues/202.

Lattices are preserved when inter-converting between plams.Molecule, FOX.MultiMolecule and/or ase.Atoms.

codecov[bot] commented 3 years ago

Codecov Report

Merging #223 (69bea50) into master (7d467da) will increase coverage by 0.10%. The diff coverage is 85.89%.

Impacted file tree graph

@@            Coverage Diff             @@
##           master     #223      +/-   ##
==========================================
+ Coverage   76.73%   76.84%   +0.10%     
==========================================
  Files          62       62              
  Lines        6472     6520      +48     
  Branches     1121     1137      +16     
==========================================
+ Hits         4966     5010      +44     
- Misses       1217     1218       +1     
- Partials      289      292       +3
Impacted Files Coverage Δ
FOX/classes/multi_mol.py 77.04% <82.50%> (+1.20%) :arrow_up:
FOX/functions/adf.py 89.02% <88.23%> (+20.27%) :arrow_up:
FOX/classes/multi_mol_magic.py 89.13% <100.00%> (+1.68%) :arrow_up:
FOX/logger.py 83.58% <0.00%> (-8.96%) :arrow_down:
FOX/functions/cp2k_utils.py 48.27% <0.00%> (-6.90%) :arrow_down:
FOX/armc/armc_pt.py 85.00% <0.00%> (-2.50%) :arrow_down:
FOX/armc/package_manager.py 74.39% <0.00%> (-2.44%) :arrow_down:
FOX/armc/monte_carlo.py 81.33% <0.00%> (-1.44%) :arrow_down:
FOX/io/hdf5_utils.py 79.69% <0.00%> (-0.62%) :arrow_down:
FOX/io/read_psf.py 81.88% <0.00%> (ø)
... and 3 more

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