Miscellaneous changes #109
Merged
Conversation
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
alongd
force-pushed
the
misc
branch
6 times, most recently
from
9ec877a
to
045ca10
Compare
Codecov Report
@@ Coverage Diff @@
## master #109 +/- ##
==========================================
- Coverage 40.55% 40.41% -0.14%
==========================================
Files 22 22
Lines 5265 5379 +114
Branches 1373 1402 +29
==========================================
+ Hits 2135 2174 +39
- Misses 2782 2854 +72
- Partials 348 351 +3
Continue to review full report at Codecov.
|
|
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 |
alongd
force-pushed
the
misc
branch
2 times, most recently
from
c77bf39
to
2a95570
Compare
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
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
Add this suggestion to a batch that can be applied as a single commit.
This suggestion is invalid because no changes were made to the code.
Suggestions cannot be applied while the pull request is closed.
Suggestions cannot be applied while viewing a subset of changes.
Only one suggestion per line can be applied in a batch.
Add this suggestion to a batch that can be applied as a single commit.
Applying suggestions on deleted lines is not supported.
You must change the existing code in this line in order to create a valid suggestion.
Outdated suggestions cannot be applied.
This suggestion has been applied or marked resolved.
Suggestions cannot be applied from pending reviews.
Suggestions cannot be applied on multi-line comments.
Suggestions cannot be applied while the pull request is queued to merge.
Suggestion cannot be applied right now. Please check back later.
examplesto .gitignorelevels_essdictionary associating levels of theory (or partial phrases of methods or basis sets) with an ESS