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Fix Slurm Scripts that Submit MDTools Scripts #123

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Merged
andthum merged 16 commits into from
Oct 27, 2023
Merged

Fix Slurm Scripts that Submit MDTools Scripts #123

andthum merged 16 commits into from
Oct 27, 2023

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@andthum
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@andthum andthum commented Apr 21, 2023 •
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Fix Slurm Scripts that Submit MDTools Scripts

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.

Proposed Changes

  • Adjust memory and time limits of various Slurm job scripts.
  • Increase robustness of .cleanup_gmx_analyses.sh and .cleanup_mdt_analyses.sh

PR Checklist

  • I followed the guidelines in the Developer's Guide.
  • New/changed code is properly tested.
  • [~] New/changed code is properly documented.
  • The CI workflow is passing.

@github-actions github-actions bot added bugfix Pull requests that fix a bug patch Change that results in a new patch version labels Apr 21, 2023
@andthum andthum force-pushed the fix/analysis/lintf2-ether/mdt branch 2 times, most recently from 496ff01 to 7858c3a Compare May 5, 2023 08:18
@andthum andthum force-pushed the fix/analysis/lintf2-ether/mdt branch 3 times, most recently from 9951193 to bb78504 Compare June 26, 2023 07:36
@andthum andthum force-pushed the fix/analysis/lintf2-ether/mdt branch from bb78504 to 2840553 Compare July 4, 2023 14:17
@andthum andthum force-pushed the fix/analysis/lintf2-ether/mdt branch from adc4048 to 7c93543 Compare July 12, 2023 08:36
@andthum andthum force-pushed the fix/analysis/lintf2-ether/mdt branch 3 times, most recently from 7714927 to 2961b05 Compare July 24, 2023 07:50
andthum added 13 commits October 13, 2023 16:50
@andthum
[subvolume_charge.sh]: Increase Memory Limit From 8G to 24G
be6ae11
@andthum
[attribute_hist_*.sh]: Decrease Memory Limits
0735cad
@andthum
[.cleanup_mdt_analyses.sh]: Make Glob Patterns More Specific
09bef41
@andthum
[.cleanup_gmx_analyses.sh]: Make Glob Patterns More Specific
749983b
@andthum
[.cleanup_mdt_analyses.sh]: Refactor
4f8a43d
@andthum
[.cleanup_gmx_analyses.sh]: Refactor
0020b4c
@andthum
[discrete-z_Li.sh]: Increase Memory and Decrease Time Limits
3120e2b
@andthum
[discrete-z_Li_state_lifetime_discrete.sh]: Increase Memory Limit
1e363ff
@andthum
[msd_<compound>.sh]: Update Time and Memory Limits
b1409b9
@andthum
[msd_layer_*.sh]: Update Time and Memory Limits
933dfc8
@andthum
[.cleanup_mdt_analyses.sh]: Fix Gathering
c9d06b8 
Make function variables local to the function scope.
@andthum
[.cleanup_gmx_analyses.sh]: Increase Robustness
826167f 
* Make function variables local to the function scope.
* Improve glob patterns.
@andthum
[contact_hist_Li-O*.sh, contact_hist_O*-Li.sh]: Update Time and Memor…
56410a4 
…y Limits

Update the time and memory limits and the number of requested CPUs.
@andthum andthum force-pushed the fix/analysis/lintf2-ether/mdt branch from 2961b05 to 56410a4 Compare October 13, 2023 14:51
@andthum andthum force-pushed the fix/analysis/lintf2-ether/mdt branch from 406fcca to 5aff05d Compare October 24, 2023 08:26
@andthum
[submit_mdt_analyses_lintf2_ether.py]: Fix Error Message
0456349 
Fix the `FileNotFoundError` error message about missing required input
files.  In the error message, the file extension of the missing file was
missing.
@andthum
[lig_change_at_pos_change_blocks_Li-O*.sh]: Update SBATCH Options
e5e9993 
* Decrease time limit.
* Increase Memory limit.
* Decrease number of requested CPU cores.
@andthum
[renewal_events_Li-*.sh]: Update Time and Memory Limits
475011e
@andthum andthum force-pushed the fix/analysis/lintf2-ether/mdt branch from 5aff05d to 475011e Compare October 26, 2023 17:11
@andthum andthum merged commit ad02b11 into main Oct 27, 2023
@andthum andthum deleted the fix/analysis/lintf2-ether/mdt branch October 27, 2023 05:35
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@andthum