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[BUG] SOMD failure due to "inverse friction" configuration value #45

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lohedges opened this issue Apr 21, 2023 · 3 comments · Fixed by #49
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[BUG] SOMD failure due to "inverse friction" configuration value #45

lohedges opened this issue Apr 21, 2023 · 3 comments · Fixed by #49
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@lohedges
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SOMD is currently failing because the inverse friction written to the configuration file has no units. See this Sire issue thread for a discussion.
@lohedges lohedges added the bug Something isn't working label Apr 21, 2023
@lohedges lohedges self-assigned this Apr 21, 2023
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Strangely I do have a tests for a whole range of simulation types with SOMD and this bug isn't triggered. Will try to work out why.

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Okay, this is due to some long-ago edits to the SOMD tests (not by me) that mean that the test function was returned prior to the assertions being made, so they always passed!

lohedges added a commit that referenced this issue Apr 21, 2023
@lohedges
Specify inverse friction with picosecond unit. [closes #45]
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🤦

This was referenced Apr 21, 2023
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lohedges added a commit that referenced this issue Apr 21, 2023
@lohedges
Merge pull request #49 from OpenBioSim/fix_45-48
b3cda0c 
Fix issues #45, #46, #47, #48
lohedges pushed a commit that referenced this issue Jul 3, 2024
@xiki-tempula
Allow Trajectory correctly handle system generated from file (#45)
61feddc
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Fix issues #45, #46, #47, #48 OpenBioSim/biosimspace
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@lohedges @chryswoods