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ReactionMechanismGenerator / ARC

ARC - Automatic Rate Calculator
https://reactionmechanismgenerator.github.io/ARC/index.html
MIT License
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Define conformer single point calculation after optimization #766

Closed JintaoWu98 closed 3 weeks ago

JintaoWu98 commented 2 months ago
  1. We change the name of job_type conformers to conf_opt.
  2. We define a new job_type conf_sp.
  3. We can now calculate the sp value after the optimization job using the level of theory in conformer_sp_level.
  4. Save the conformers_after_optimization.txt using the updated level of theory and energies specified in conformer_sp_level, if it is being used.
codecov[bot] commented 2 months ago

Codecov Report

Attention: Patch coverage is 40.00000% with 69 lines in your changes missing coverage. Please review.

Project coverage is 74.04%. Comparing base (fb16f4a) to head (9444375). Report is 9 commits behind head on main.

Files with missing lines Patch % Lines
arc/scheduler.py 7.69% 42 Missing and 6 partials :warning:
arc/main.py 46.66% 5 Missing and 3 partials :warning:
arc/checks/common.py 33.33% 1 Missing and 1 partial :warning:
arc/job/adapters/orca.py 0.00% 0 Missing and 2 partials :warning:
arc/job/adapters/qchem.py 0.00% 1 Missing and 1 partial :warning:
arc/job/adapters/terachem.py 0.00% 2 Missing :warning:
arc/job/trsh.py 0.00% 0 Missing and 2 partials :warning:
arc/plotter.py 33.33% 1 Missing and 1 partial :warning:
arc/job/adapters/cfour.py 50.00% 0 Missing and 1 partial :warning:
Additional details and impacted files ```diff @@ Coverage Diff @@ ## main #766 +/- ## ========================================== - Coverage 74.09% 74.04% -0.06% ========================================== Files 101 101 Lines 28005 28030 +25 Branches 5860 5870 +10 ========================================== + Hits 20751 20754 +3 - Misses 5786 5802 +16 - Partials 1468 1474 +6 ``` | [Flag](https://app.codecov.io/gh/ReactionMechanismGenerator/ARC/pull/766/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/766/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/766/flags?src=pr&el=flag&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=ReactionMechanismGenerator) | `74.04% <40.00%> (-0.06%)` | :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.

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