Add flags to CHGNet and MACE test scripts to run in static mode (no relaxation) #70
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
… to lineno change
add option record_traj to not record relaxation frames
(array job ID is the first job's ID in a job array)
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Outdated suggestions cannot be applied.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.
608a7f1 bump GH action versions
401ce99 fix MaterialsProject2020Compatibility warnings not being filtered due to lineno change
c4f54c7 don't np.array_split df_in in test scripts unless running 2 or more array jobs
ac362b2 update test_mace.py to use ase FrechetCellFilter and mace_mp utility
e404aa5 rename energy scatter plots to parity plots
716665d prefer SLURM_ARRAY_JOB_ID over SLURM_JOB_ID for writing use in files
34f08e6 add flags to chgnet and mace test scripts to run in static mode (no relaxation)
2e65950 eda_mp_trj.py add core for mp-trj-n-sites-ptable-hists.pdf