Only process #653
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Only process #653
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Module: Main
Module: Plotter
Module: Scheduler
Module: Species
labels
github-actions
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Module Functional
Module: Conformers
Module: Converter
Module: Local
Module: Mapping
Module: Parser
Module: Processor
Module: Reaction
Module: SSH
Module: trsh
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Module: Reaction
Module: Parser
Module: Processor
Module: Conformers
Module: SSH
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Module: Local
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Codecov Report
@@ Coverage Diff @@
## main #653 +/- ##
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Coverage 73.20% 73.21%
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Files 99 99
Lines 26359 26370 +11
Branches 5513 5516 +3
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+ Hits 19297 19306 +9
- Misses 5693 5694 +1
- Partials 1369 1370 +1
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We'd like ARC to immediately process thermo/kinetics after all relevant jobs have ended.
This PR takes us one small step closer to this goal, adding an
only_processarg to the input (restart) file, to request ARC to only process what it can and not spawn new jobs in this restart mode whenonly_processisTrue.Also, save the species adjlist if given. Some species are not read correctly in RMG (especially hyperventilate N and S containing species), which results in excluding them from the final thermo library. Here we use the user-provided adjlist (which is the best way to define these species) if given.