Save conformer jobs in the restart file #125
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Couldn't supress it from logging lots of junk
Why not? For large species they take a while to run, let's spare running them again. If conformers are loaded from a restart file, ARC won't generate additional conformers for the species (since it thinks it already has, using the Scheduler.dont_gen_confs list) We are still generating conformers, though, if guesses were given as Species.xyz
alongd
added
Module: Scheduler
Type: Feature
Type: UX
Codecov Report
@@ Coverage Diff @@
## master #125 +/- ##
=========================================
- Coverage 40.43% 40.4% -0.03%
=========================================
Files 22 22
Lines 5755 5761 +6
Branches 1530 1535 +5
=========================================
+ Hits 2327 2328 +1
- Misses 3048 3051 +3
- Partials 380 382 +2
Continue to review full report at Codecov.
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1 similar comment
Codecov Report
@@ Coverage Diff @@
## master #125 +/- ##
=========================================
- Coverage 40.43% 40.4% -0.03%
=========================================
Files 22 22
Lines 5755 5761 +6
Branches 1530 1535 +5
=========================================
+ Hits 2327 2328 +1
- Misses 3048 3051 +3
- Partials 380 382 +2
Continue to review full report at Codecov.
|
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Why not? For large species they take a while to run, let's spare running
them again.
If conformers are loaded from a restart file, ARC won't generate
additional conformers for the species (since it thinks it already has,
using the Scheduler.dont_gen_confs list)
We are still generating conformers, though, if guesses were given as
Species.xyz