rinikerlab / PyGromosTools

This package is a python library with tools for the Molecular Simulation - Software Gromos. It allows you to easily set up, manage and analyze simulations in python.
https://rinikerlab.github.io/PyGromosTools/
MIT License
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Add compatibility of Pygromos 1.2 to the Slurm submission system #301

Closed candidechamp closed 1 year ago

candidechamp commented 1 year ago

Description

Add functions to submit calculations with Slurm rather than LSF. Because this is meant to work with the RE-EDS pipeline, a few minor changes need to be made to the RE-EDS pipeline too. Quite simply, everytime an LSF instance was created, it needs to be replaced by a SLURM instance.

For example, in reeds/modules/do_RE_EDS_production.py (or the module for any other step), the right submissions systems need to be imported. from pygromos.euler_submissions.Submission_Systems import LSF, SLURM instead of just import LSF. We could also change the default option for queueing_system: _SubmissionSystem = SLURM,.

and then the downstream function in reeds/function_libs/pipeline/jobScheduling_scripts/RE_EDS_simulation_scheduler.py also needs the same import statement.

I suggest we change the default options to SLURM once the cluster has fully migrated later in October.

Todos

Status

lgtm-com[bot] commented 1 year ago

This pull request introduces 3 alerts when merging f22a5706fe5a6a27ef13495f52577858e379bb9e into 1af7760db8303ddf9235c2cd3d9f7d0488dcba2a - view on LGTM.com

new alerts:

lgtm-com[bot] commented 1 year ago

This pull request introduces 4 alerts when merging 0a4554f752dbe0644134b8bed3e6fd985c1b14e3 into 1af7760db8303ddf9235c2cd3d9f7d0488dcba2a - view on LGTM.com

new alerts: