Miscellaneous changes #109
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Codecov Report
@@ Coverage Diff @@
## master #109 +/- ##
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- Coverage 40.55% 40.41% -0.14%
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Files 22 22
Lines 5265 5379 +114
Branches 1373 1402 +29
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+ Hits 2135 2174 +39
- Misses 2782 2854 +72
- Partials 348 351 +3
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Rebasing a personal branch with commits from this PR will probably cause conflicts (in settings.py and submit.py) - it's recommended to make backups of your modifications, and manually add them after updating ARC |
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Also removed settings.py which has no effect, since git cannot ignore files it started tracking
Download out.txt and err.txt from OGE and slurm_<job id>.out from Slurm
before determining run time
to download and get modified time
since this directive doesn't actually visuallizes anything Also changed the default to False, since this might take too long (longer than all other jobs for the species)
This could be read by RMG as the species index use `_` instead
and removed precedence from servers dictionary Also modified determine_ess_settings() accordingly
Also minor line relocation in rotor settings
in main.py when loading from a dictionary. (Also added job_memory to the input file)
Also output a species YAML file w/o BAC iff BAC is used for thermo
using their Kekulized form
Corrected conditions
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examplesto .gitignorelevels_essdictionary associating levels of theory (or partial phrases of methods or basis sets) with an ESS