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Amber-MD / cpptraj

Biomolecular simulation trajectory/data analysis.
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Fix parallel analysis when ensemble is active #1034

Closed drroe closed 1 year ago

drroe commented 1 year ago

1032 changed previous behavior for analysis in parallel when ensemble has been used; ensemble masters beyond the first member were no longer performing analysis. This PR restores the old behavior. Also adds a test for this, enables the calcdiffusion test, and fixes the clean rule for the GIST test.

drroe commented 1 year ago

Jenkins timed out in the post-test stage. 🤷‍♂️ All the builds passed, but the manual and pytraj stages didn't execute. No idea what's up.