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update for qcschema 44 and 53 #6

Merged
merged 3 commits into from
Oct 23, 2018
Merged

update for qcschema 44 and 53 #6

merged 3 commits into from
Oct 23, 2018

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loriab
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@loriab loriab commented Oct 23, 2018

Adapts molparse.from_schema and molparse.to_schema to conform to MolSSI/QCSchema#44 and MolSSI/QCSchema#53 (UNMERGED).

This one's easy b/c all fields already in internal repr.

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codecov-io commented Oct 23, 2018

Codecov Report

Merging #6 into master will increase coverage by 4.69%.
The diff coverage is 100%.

Impacted file tree graph

@@            Coverage Diff             @@
##           master       #6      +/-   ##
==========================================
+ Coverage   94.93%   99.63%   +4.69%     
==========================================
  Files          28       27       -1     
  Lines        1697     1623      -74     
==========================================
+ Hits         1611     1617       +6     
+ Misses         86        6      -80
Impacted Files Coverage Δ
qcelemental/periodic_table.py 100% <ø> (ø) ⬆️
qcelemental/molparse/from_schema.py 100% <ø> (ø) ⬆️
qcelemental/molparse/to_schema.py 100% <100%> (ø) ⬆️
qcelemental/physical_constants/context.py 98.94% <0%> (+1.05%) ⬆️

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@loriab loriab requested a review from dgasmith October 23, 2018 20:15
@dgasmith dgasmith merged commit d57670e into master Oct 23, 2018
@loriab loriab deleted the molschema44 branch October 23, 2018 23:18
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3 participants