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: Issue a warning in the psf recipe if the qd or ligands don't have any bonds #281

Closed BvB93 closed 2 years ago

BvB93 commented 2 years ago

Issue a MoleculeWarning as this can severely limit the functions' ability to match substructure patterns.

codecov[bot] commented 2 years ago

Codecov Report

Merging #281 (a952a71) into master (aad024f) will decrease coverage by 0.16%. The diff coverage is 54.54%.

@@            Coverage Diff             @@
##           master     #281      +/-   ##
==========================================
- Coverage   74.98%   74.81%   -0.17%     
==========================================
  Files          66       65       -1     
  Lines        7107     7075      -32     
  Branches     1364     1329      -35     
==========================================
- Hits         5329     5293      -36     
- Misses       1440     1443       +3     
- Partials      338      339       +1     
Impacted Files Coverage Δ
FOX/recipes/psf.py 81.96% <54.54%> (-1.51%) :arrow_down:
FOX/io/read_prm.py 63.30% <0.00%> (-0.84%) :arrow_down:
FOX/io/hdf5_utils.py 80.52% <0.00%> (-0.23%) :arrow_down:
FOX/io/read_psf.py 79.92% <0.00%> (-0.20%) :arrow_down:
FOX/classes/multi_mol.py 73.27% <0.00%> (-0.20%) :arrow_down:
FOX/classes/multi_mol_magic.py 89.13% <0.00%> (-0.13%) :arrow_down:
FOX/io/read_xyz.py 71.15% <0.00%> (ø)
FOX/armc/armc_pt.py 85.12% <0.00%> (ø)
FOX/ff/lj_dataframe.py 30.25% <0.00%> (ø)
FOX/__init__.py
... and 1 more

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