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Reload charge etc from file #305

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merged 5 commits into from
Oct 9, 2023

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@t-young31 t-young31 commented Oct 5, 2023

Resolves #208

>>> from autode import Molecule
>>> mol = Molecule(smiles="[O+]", mult=2, charge=1, solvent_name="water")
>>> mol.print_xyz_file(filename="tmp.xyz")
>>> Molecule("tmp.xyz")
Molecule(tmp, n_atoms=1, charge=1, mult=2)

Checklist

  • The changes include an associated explanation of how/why
  • Test pass
  • Documentation has been updated
  • Changelog has been updated

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codecov bot commented Oct 5, 2023

Codecov Report

Merging #305 (13632fb) into v1.4.1 (d29a528) will increase coverage by 0.12%.
The diff coverage is 97.72%.

@@            Coverage Diff             @@
##           v1.4.1     #305      +/-   ##
==========================================
+ Coverage   97.20%   97.33%   +0.12%     
==========================================
  Files         204      206       +2     
  Lines       22896    23017     +121     
==========================================
+ Hits        22256    22403     +147     
+ Misses        640      614      -26     
Flag Coverage Δ
unittests 97.33% <97.72%> (+0.12%) ⬆️

Flags with carried forward coverage won't be shown. Click here to find out more.

Files Coverage Δ
autode/input_output.py 100.00% <100.00%> (ø)
autode/path/path.py 98.82% <100.00%> (ø)
autode/species/molecule.py 99.01% <100.00%> (+0.04%) ⬆️
autode/utils.py 94.11% <100.00%> (+12.19%) ⬆️
tests/test_species.py 100.00% <100.00%> (ø)
autode/species/species.py 98.88% <81.81%> (-0.36%) ⬇️

... and 7 files with indirect coverage changes

@t-young31 t-young31 requested a review from shoubhikraj October 5, 2023 19:13
@t-young31 t-young31 marked this pull request as ready for review October 5, 2023 19:13
@t-young31 t-young31 linked an issue Oct 5, 2023 that may be closed by this pull request
autode/input_output.py Outdated Show resolved Hide resolved
autode/species/species.py Show resolved Hide resolved
@t-young31 t-young31 merged commit d1b502e into duartegroup:v1.4.1 Oct 9, 2023
@t-young31 t-young31 deleted the reload_charge_etc_from_file branch October 9, 2023 18:48
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Reload ade-generated xyz files with energy, charge, mult, solvent
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