ReactionMechanismGenerator / ARC

ARC - Automatic Rate Calculator
https://reactionmechanismgenerator.github.io/ARC/index.html
MIT License
43 stars 21 forks source link

QChem Adapter & Molpro Updates #712

Open calvinp0 opened 10 months ago

calvinp0 commented 10 months ago

This PR includes QChem as an adapter and also provides updates to the Molpro adapter

codecov[bot] commented 10 months ago

Codecov Report

Attention: 224 lines in your changes are missing coverage. Please review.

Comparison is base (1f561ed) 73.81% compared to head (f486220) 73.52%. Report is 3 commits behind head on main.

:exclamation: Current head f486220 differs from pull request most recent head 5e4b433. Consider uploading reports for the commit 5e4b433 to get more accurate results

Files Patch % Lines
arc/job/trsh.py 37.79% 69 Missing and 10 partials :warning:
arc/job/adapters/qchem.py 42.15% 48 Missing and 11 partials :warning:
arc/parser.py 63.15% 43 Missing and 6 partials :warning:
arc/scheduler.py 0.00% 13 Missing :warning:
arc/species/converter.py 13.33% 12 Missing and 1 partial :warning:
arc/species/vectors.py 14.28% 5 Missing and 1 partial :warning:
arc/job/adapters/molpro.py 80.00% 0 Missing and 5 partials :warning:
Additional details and impacted files ```diff @@ Coverage Diff @@ ## main #712 +/- ## ========================================== - Coverage 73.81% 73.52% -0.29% ========================================== Files 99 100 +1 Lines 27346 27650 +304 Branches 5717 5790 +73 ========================================== + Hits 20185 20331 +146 - Misses 5734 5895 +161 + Partials 1427 1424 -3 ``` | [Flag](https://app.codecov.io/gh/ReactionMechanismGenerator/ARC/pull/712/flags?src=pr&el=flags&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=ReactionMechanismGenerator) | Coverage Δ | | |---|---|---| | [unittests](https://app.codecov.io/gh/ReactionMechanismGenerator/ARC/pull/712/flags?src=pr&el=flag&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=ReactionMechanismGenerator) | `73.52% <60.77%> (-0.29%)` | :arrow_down: | Flags with carried forward coverage won't be shown. [Click here](https://docs.codecov.io/docs/carryforward-flags?utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=ReactionMechanismGenerator#carryforward-flags-in-the-pull-request-comment) to find out more.

:umbrella: View full report in Codecov by Sentry.
:loudspeaker: Have feedback on the report? Share it here.