update mogul path to CSDS 2024 #430
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[like] Fearon, Daren (DLSLtd,RAL,LSCI) reacted to your message:
…________________________________
From: Rowan Walker-Gibbons ***@***.***>
Sent: Wednesday, December 11, 2024 3:32:56 PM
To: xchem/XChemExplorer ***@***.***>
Cc: Subscribed ***@***.***>
Subject: [xchem/XChemExplorer] update mogul path to CSDS 2024 (PR #430)
it is likely that the existing mogul path BDG_TOOL_MOGUL="/dls_sw/apps/ccdc/CSD_2020/bin/mogul would be affected by the module load ccdc deprecation warning.
path updated to latest: /dls_sw/apps/CSDS/2024.1.0/ccdc-software/mogul/bin/mogul
________________________________
You can view, comment on, or merge this pull request online at:
#430
Commit Summary
* 00c48a5<00c48a5> update mogul path to csds 2024
File Changes
(3 files<https://github.com/xchem/XChemExplorer/pull/430/files>)
* M XChemExplorer_dls<https://github.com/xchem/XChemExplorer/pull/430/files#diff-8dc177e43b7694e05cfc665cba4622b9a5985207da251fca57ea77f99d75f964> (2)
* M xce/lib/XChemRefine.py<https://github.com/xchem/XChemExplorer/pull/430/files#diff-adc4be761f6c93bad9d5710c18635f7f378514ea2ee02afff9384afff8aaf438> (2)
* M xce/lib/XChemUtils.py<https://github.com/xchem/XChemExplorer/pull/430/files#diff-aa9e477a03618dd477d8a6525bfae40216af7be2150cf01205da83e2998e5921> (4)
Patch Links:
* https://github.com/xchem/XChemExplorer/pull/430.patch
* https://github.com/xchem/XChemExplorer/pull/430.diff
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Looks reasonable, did you manage to test the outputs of the affected jobs manually? If so, were they correct? Also looks like |
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it is likely that the existing mogul path
BDG_TOOL_MOGUL="/dls_sw/apps/ccdc/CSD_2020/bin/mogulwould be affected by themodule load ccdcdeprecation warning.path updated to latest:
/dls_sw/apps/CSDS/2024.1.0/ccdc-software/mogul/bin/mogul