Conversation
Addition of CMSParser
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Hello @talagayev! Thanks for opening this PR. We checked the lines you've touched for PEP 8 issues, and found:
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Codecov Report❌ Patch coverage is
Additional details and impacted files@@ Coverage Diff @@
## develop #4816 +/- ##
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+ Coverage 86.08% 86.21% +0.12%
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Files 177 190 +13
Lines 21742 22875 +1133
Branches 3055 3065 +10
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+ Hits 18717 19722 +1005
- Misses 2593 2721 +128
Partials 432 432 ☔ View full report in Codecov by Sentry. 🚀 New features to boost your workflow:
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Partially Fixes #4268 Attempt
Changes made in this Pull Request:
CMSParserCMSFiles and extractingatomnames,resnames,atomids,resids,segidsCurrently the problem that I am facing is, that I have all of the necessary data as arrays, which I give into the
Topologyasattrs, but somehownamesis recognized correctly, while in the remainder only the firstitem is recognized, thus each atom will belong to the first
resname,residandsegidand I am notsure what the reason is for the
Topologyonly recognizing the first item for those and all for theatomnamesPR Checklist
Developers certificate of origin
📚 Documentation preview 📚: https://mdanalysis--4816.org.readthedocs.build/en/4816/