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MRChemSoft / mrchem

MultiResolution Chemistry
GNU Lesser General Public License v3.0
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Add option of using atom-number as well as atom-symbol in input #368

Closed Gabrielgerez closed 3 years ago

Gabrielgerez commented 3 years ago

Add a try-except block on api.py that makes it possible to use both atom-number and atom-symbol as input in the molecule coordinates.

codecov[bot] commented 3 years ago

Codecov Report

Merging #368 (6efa782) into master (b405fe1) will not change coverage. The diff coverage is n/a.

Impacted file tree graph

@@           Coverage Diff           @@
##           master     #368   +/-   ##
=======================================
  Coverage   69.54%   69.54%           
=======================================
  Files         172      172           
  Lines       13457    13457           
=======================================
  Hits         9358     9358           
  Misses       4099     4099

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Gabrielgerez commented 3 years ago

Can you change one of the integration tests to use atomic number rather than symbol in the input file?

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