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208 Open 335 Closed
208 Open 335 Closed
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Issues list

PyMBAR (4) will create an endless loop in get_forward_and_reverse_analysis if there are too few samples
#1173 opened Mar 3, 2025 by IAlibay
Evaluate how we want to run flaky tests
#1161 opened Feb 24, 2025 by mikemhenry
1
Bugs on handling interactions groups during hybrid topology construction?
#1159 opened Feb 24, 2025 by freeenergylab
2
add instructions for uploading test data to air gapped system
#1155 opened Feb 21, 2025 by atravitz
1
improve CI runners for slow tests
#1153 opened Feb 20, 2025 by atravitz
@mikemhenry @atravitz
1
migrate json loading to new gufe syntax
#1149 opened Feb 20, 2025 by atravitz v1.3.1
@atravitz
5
Add version of benzene_modifications file with partial charges
#1138 opened Feb 17, 2025 by IAlibay
Create additional test grouping testing
#1133 opened Feb 14, 2025 by atravitz
@atravitz
1
Remove large files from git history
#1122 opened Feb 11, 2025 by IAlibay
@atravitz
CI test against gufe main *and* latest
#1113 opened Jan 31, 2025 by atravitz
improve gather -raw failed edges handling
#1111 opened Jan 30, 2025 by atravitz v1.y.0 CLI updates
@atravitz
improve gather's ddg output handling
#1110 opened Jan 30, 2025 by atravitz v1.y.0 CLI updates
@atravitz
improve gather's dg error handling
#1109 opened Jan 30, 2025 by atravitz v1.y.0 CLI updates
@atravitz
fix docker build CI runner
#1105 opened Jan 30, 2025 by atravitz
@mikemhenry @atravitz
1
gather - check json files
#1104 opened Jan 30, 2025 by atravitz v1.x.0 CLI updates
@jthorton @atravitz
Using SAMS fails on analysis step get_forward_and_reverse_analysis due to unequal sample counts
#1102 opened Jan 28, 2025 by nffaruk
5
Boresch host search tests
#1099 opened Jan 27, 2025 by IAlibay
@IAlibay
Boresch guest search tests
#1098 opened Jan 27, 2025 by IAlibay
@IAlibay
DSSP filtering tests
#1097 opened Jan 27, 2025 by IAlibay
@IAlibay
Restraint geometry utils tests
#1096 opened Jan 27, 2025 by IAlibay
@IAlibay
KeyError when removing constraints from mapping
#1093 opened Jan 24, 2025 by jthorton
Add DSSP filtering to Boresch restraint finding
#1087 opened Jan 22, 2025 by IAlibay
@IAlibay
Verify protonation states after system building
#1084 opened Jan 20, 2025 by IAlibay
Add equilibration step to RBFE protocol or "equilibration pre-processing"
#1081 opened Jan 16, 2025 by IAlibay
MD Protocol filename getters should be plural
#1080 opened Jan 16, 2025 by IAlibay
ProTip! Exclude everything labeled bug with -label:bug.