duartegroup / autodE

automated reaction profile generation
https://duartegroup.github.io/autodE/
MIT License
168 stars 51 forks source link

Reload charge etc from file #305

Closed t-young31 closed 12 months ago

t-young31 commented 1 year ago

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

codecov[bot] commented 1 year ago

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%) :arrow_up:

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%) :arrow_up:
autode/utils.py 94.11% <100.00%> (+12.19%) :arrow_up:
tests/test_species.py 100.00% <100.00%> (ø)
autode/species/species.py 98.88% <81.81%> (-0.36%) :arrow_down:

... and 7 files with indirect coverage changes