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nlesc-nano / CAT

A collection of tools designed for the automatic construction, and subsequent analysis, of chemical compounds.
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BUG: FIx an issue wherein optimized geometries were not correctly written to the .hdf5 file #234

Closed BvB93 closed 2 years ago

codecov[bot] commented 2 years ago

Codecov Report

Merging #234 (ba0f2b2) into master (fb1386d) will decrease coverage by 0.02%. The diff coverage is 100.00%.

Impacted file tree graph

@@            Coverage Diff             @@
##           master     #234      +/-   ##
==========================================
- Coverage   67.98%   67.96%   -0.03%     
==========================================
  Files          50       50              
  Lines        4083     4086       +3     
  Branches      763      764       +1     
==========================================
+ Hits         2776     2777       +1     
  Misses       1148     1148              
- Partials      159      161       +2
Impacted Files Coverage Δ
CAT/attachment/ligand_opt.py 81.43% <100.00%> (ø)
CAT/workflows/workflow.py 75.75% <100.00%> (+0.27%) :arrow_up:
CAT/_mol_str_parser.py 88.63% <0.00%> (-4.55%) :arrow_down:

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