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MDAnalysis / WorkshopPrace2021

Materials for the 2021 PRACE Workshop @ SurfSARA

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Closed lilyminium closed 3 years ago

lilyminium commented 3 years ago

Add environment with all packages we might want. I added those from:

in case we might want to run user guide examples.

orbeckst commented 3 years ago

Thank you!

orbeckst commented 3 years ago

FYI on macOS Catalina 10.15.7, Python 3.8:

pytest --disable-pytest-warnings -n 4 --pyargs MDAnalysisTests

====================== 16752 passed, 98 skipped, 4 xfailed, 2 xpassed, 7530 warnings in 394.67s (0:06:34) ======================

(I didn't install clustalw and didn't bother with HOLE)