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ReactionMechanismGenerator / ARC

ARC - Automatic Rate Calculator
https://reactionmechanismgenerator.github.io/ARC/index.html
MIT License
43 stars 22 forks source link

Modified MRCI implementation in Molpro and Orca adapters #746

Open alongd opened 5 months ago

alongd commented 5 months ago

Also changed input file memory to be total instead of per CUP Added test

Currently testing on the server, do not merge, but comments are welcomed

codecov[bot] commented 5 months ago

Codecov Report

Attention: Patch coverage is 85.10638% with 28 lines in your changes missing coverage. Please review.

Project coverage is 74.26%. Comparing base (fb16f4a) to head (2876e24).

Files with missing lines Patch % Lines
arc/job/adapters/molpro.py 72.72% 6 Missing and 3 partials :warning:
arc/scheduler.py 0.00% 9 Missing :warning:
arc/parser.py 87.80% 2 Missing and 3 partials :warning:
arc/job/adapters/orca.py 84.61% 0 Missing and 2 partials :warning:
arc/species/species.py 50.00% 1 Missing and 1 partial :warning:
arc/job/trsh.py 90.90% 0 Missing and 1 partial :warning:
Additional details and impacted files ```diff @@ Coverage Diff @@ ## main #746 +/- ## ========================================== + Coverage 74.09% 74.26% +0.17% ========================================== Files 101 101 Lines 28005 28129 +124 Branches 5860 5891 +31 ========================================== + Hits 20751 20891 +140 + Misses 5786 5765 -21 - Partials 1468 1473 +5 ``` | [Flag](https://app.codecov.io/gh/ReactionMechanismGenerator/ARC/pull/746/flags?src=pr&el=flags&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=ReactionMechanismGenerator) | Coverage Δ | | |---|---|---| | [](https://app.codecov.io/gh/ReactionMechanismGenerator/ARC/pull/746/flags?src=pr&el=flag&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=ReactionMechanismGenerator) | `?` | | | [unittests](https://app.codecov.io/gh/ReactionMechanismGenerator/ARC/pull/746/flags?src=pr&el=flag&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=ReactionMechanismGenerator) | `74.26% <85.10%> (+0.17%)` | :arrow_up: | 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.

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alongd commented 5 months ago

@kfir4444, I think this PR can be merged. Can you take a final look?