Skip to content

Conversation

@andthum
Copy link
Owner

@andthum andthum commented Jan 19, 2023

New Slurm Job Scripts: attribute hist*

Type of Change

  • Bug fix.
  • New feature.
  • Code refactoring.
  • Dependency update.
  • Documentation update.
  • Maintenance.
  • Other: Description.
  • Non-breaking (backward-compatible) change.
  • Breaking (non-backward-compatible) change.

PR Checklist

  • I followed the guidelines in the Developer's Guide.
  • New/changed code is properly tested.
  • New/changed code is properly documented.
  • New/changed features are tracked in CHANGELOG.rst.
  • The CI workflow is passing.

Create slurm job scripts that submit the MDTools script
`attribute_hist.py` for various compounds.
Fix bug when checking the existence of required input files.  Before,
only the existence of one input discrete trajectories was checked even
if different discrete trajectories were required.
Add the `attribute_hist*` Slurm job script to the Python submit script.
Add the following analyses to the cleanup script:

* `energy_dist`
* `subvolume_charge`
* `attribute_hist*`
Disable sorting Python import on file save for now, because somehow the
VSCode extension ms-python.isort removes blank lines before comments
everywhere in the code.
@github-actions github-actions bot added enhancement New feature or request minor Change that results in a new minor version labels Jan 19, 2023
@andthum andthum merged commit 9f3c47f into main Jan 19, 2023
@andthum andthum deleted the feat/analyses/lintf2-ether/mdt/attribute-hist branch January 19, 2023 09:55
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment

Labels

enhancement New feature or request minor Change that results in a new minor version

Projects

None yet

Development

Successfully merging this pull request may close these issues.

2 participants