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incorporate json wrapper for generating psi4 input files #29

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merged 8 commits into from
Dec 4, 2018

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vtlim
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@vtlim vtlim commented Dec 4, 2018

Did not go further to process JSON output files, nor specify specific settings for JSON input file (charge, multiplicity, frozen atoms, etc.) Not sure if the wrapper has those capabilities based on going through all the examples in the psi4 repo. Addresses part of #7.

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codecov-io commented Dec 4, 2018

Codecov Report

Merging #29 into master will increase coverage by 2.65%.
The diff coverage is 81.81%.

Impacted file tree graph

@@            Coverage Diff             @@
##           master      #29      +/-   ##
==========================================
+ Coverage    71.2%   73.86%   +2.65%     
==========================================
  Files          13       13              
  Lines         896      945      +49     
==========================================
+ Hits          638      698      +60     
+ Misses        258      247      -11
Impacted Files Coverage Δ
tests/test_smi2confs.py 81.81% <0%> (ø) ⬆️
tests/test_filterConfs.py 83.33% <0%> (ø) ⬆️
tests/test_procTags.py 89.74% <0%> (ø) ⬆️
tests/test_getTurbResults.py 80% <0%> (ø) ⬆️
quanformer/get_psi_results.py 86.66% <50%> (ø)
tests/test_get_psi_results.py 95.83% <75%> (ø)
tests/test_confs_to_psi.py 91.3% <81.81%> (ø)
quanformer/confs_to_psi.py 85.98% <85.98%> (ø)

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@vtlim vtlim merged commit 6aabcea into master Dec 4, 2018
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