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Add option for gemmi backend for pdb reading #5142
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Add option for gemmi backend for pdb reading #5142
marinegor
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Codecov Report✅ All modified and coverable lines are covered by tests. Additional details and impacted files@@ Coverage Diff @@
## develop #5142 +/- ##
===========================================
+ Coverage 92.68% 92.75% +0.07%
===========================================
Files 180 182 +2
Lines 22452 22520 +68
Branches 3186 3190 +4
===========================================
+ Hits 20809 20888 +79
- Misses 1169 1176 +7
+ Partials 474 456 -18 ☔ View full report in Codecov by Sentry. 🚀 New features to boost your workflow:
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converted to draft since #4712 is not yet merged |
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Fixes #5141 and perhaps fixes #5089
Changes made in this Pull Request:
Adds option to explicitly read pdb directly with gemmi, with
format='pdb_gemmi'upon Universe creation:PR Checklist
package/CHANGELOGfile updated?package/AUTHORS? (If it is not, add it!)Developers Certificate of Origin
I certify that I can submit this code contribution as described in the Developer Certificate of Origin, under the MDAnalysis LICENSE.
📚 Documentation preview 📚: https://mdanalysis--5142.org.readthedocs.build/en/5142/