fix: nosubmit runs with default cluster config #34
+70
−25
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IAlibay
requested changes
Nov 2, 2024
This reverts commit 8bb4868.
Done - it took a few commits but I got there. I deleted the other PR - not sure it was appropriate in the first place but now it doesn't make sense. |
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merge this into the main branch. thanks @RobertArbon ! |
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This addresses the following issues #30 and #32 and possibly impacts #28.
there were two problems here:
nosubmitwas different between the GMX and non-GMX config parsers. This was a simple fix and addresses cli-abfe -nosubmit #32nosubmitthe cluster configuration dictionary was set toNonewhich raised an error in theScheduler.generate_scheduler_filemethod.To fix (2) I've taken a guess at what you've intended and what is sensible and made the smallest change I could. Now the
nosubmitflag has no influence on the generation of a cluster configuration.So now
nosubmitwill generate cluster config files taking into account thenumber_of_parallel_ligand_jobsandnogpuflags.I've also made some edits to the
gitignorefile for the outputs from the examples