Release 2023.5.0 #228
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Release 2023.5.0 #228
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This includes specifying the format of the restraints dictionary and implementing the numerical correction.
Allow correct SOMD config and pert files to be written for multiple distance restraints. Accompanying tests have also been introduced. This involved introducing an additional perturbation type "release_restraint", used exclusively with multiple distance restraints to remove all distance restraints but the "permanent" distance restraint.
Ensure that "endmolecule" is written for all SOMD pert files, and make the tests on the SOMD pert files more detailed (added checks for start and end atom and molecule lines).
Increase the number of directional clusters until the restraint search succeeds or hits the maximum.
system Otherwise this results in 'Error: an illegal memory access was encountered launching kernel kClearForces'
This addresses code review comments here #189.
Pass match_water parameter to specialised solvation functions
Do this by using .residues() on the result of the search.
Make sure disulphide search is converted to a SelectorBond.
Fix issue #225
Sync with BSS 2023.4.1
Synchronise with Exscientia remote. [ci skip]
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As usual, on release I see an inexplicable test failure for one CI build. This test has never failed before and passed on the previous PR to |
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And on a re-run it passes, which really makes no sense. There is nothing stochastic about this test. I must admit that I'm getting a bit concerned about the number of false positives (or negatives, depending on how you interpret it) from the CI at the moment. |
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Same failure for Linux Python 3.10 on the build of the release packages. Absolutely baffling. |
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This is the PR for the 2023.5.0 release of BioSimSpace.
develinto this branch before issuing this pull request (e.g. by runninggit pull origin devel): [y]