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Fix issues 231 and 232 #233

Merged
merged 4 commits into from
Jan 26, 2024
Merged

Fix issues 231 and 232 #233

merged 4 commits into from
Jan 26, 2024

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lohedges
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This PR closes #231 and closes #232 and also updates the copyright range in the source.

  • I confirm that I have merged the latest version of devel into this branch before issuing this pull request (e.g. by running git pull origin devel): [y]
  • I confirm that I have permission to release this code under the GPL3 license: [y]

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@chryswoods

@lohedges lohedges added the bug Something isn't working label Jan 23, 2024
@lohedges lohedges temporarily deployed to biosimspace-build January 23, 2024 15:40 — with GitHub Actions Inactive
@lohedges lohedges temporarily deployed to biosimspace-build January 23, 2024 15:40 — with GitHub Actions Inactive
@lohedges lohedges temporarily deployed to biosimspace-build January 23, 2024 15:40 — with GitHub Actions Inactive
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I keep seeing failures in the CI for checks of the the atom indices involved in the restraints. (In particular, backbone restraints.) This seems to occur for certain Python variants on Linux, e.g. 3.10 and 3.11 above, but doesn't occur locally. It is also not reproducible from run-to-run on the CI.

I can only assume that this has somethng to do with the nucleic residue search added by @fjclark, although the logic looks completely sound. @chryswoods: Can you think of any reason why the search might give inconsistent results. I'm wondering if certain parts are done separately and the result is joined at the end, e.g. perhaps part is overwritten depending on the order of completion. The logic for the backbone search is here.

I saw this error when making the 2023.5.0 release. In that case it only happened with one out of the three Python variants for Linux and went away with a re-run.

@lohedges
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In particular, when failing, it's missing this atom:

In [1]: import BioSimSpace as BSS

In [2]: s = BSS.IO.readMolecules("demo/amber/ala/*")

In [3]: s[0].getAtoms()[s.getRestraintAtoms("backbone")[-1]]
Out[3]: <BioSimSpace.Atom: name='N', molecule=20, index=16>

@lohedges lohedges temporarily deployed to biosimspace-build January 25, 2024 20:53 — with GitHub Actions Inactive
@lohedges lohedges temporarily deployed to biosimspace-build January 25, 2024 20:53 — with GitHub Actions Inactive
@lohedges lohedges temporarily deployed to biosimspace-build January 25, 2024 20:53 — with GitHub Actions Inactive
@lohedges lohedges temporarily deployed to biosimspace-build January 25, 2024 20:53 — with GitHub Actions Inactive
@lohedges lohedges temporarily deployed to biosimspace-build January 25, 2024 20:53 — with GitHub Actions Inactive
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As expected, everything passed when re-running the CI. I think I'll merge these fixes for now so that people can take advantage of them, then try to work out what's going on in a separate fix branch.

@lohedges lohedges merged commit 15e37d9 into devel Jan 26, 2024
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@lohedges lohedges deleted the fix_232 branch January 26, 2024 09:07
lohedges added a commit that referenced this pull request Jan 26, 2024
lohedges added a commit that referenced this pull request Jan 26, 2024
Backport fixes from PR #233 into main
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[BUG] Strange logging behaviour [BUG] generateNetwork raises TypeError when links_file is supplied
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