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Issues list

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
gather - check json files
#1104 opened Jan 30, 2025 by atravitz v1.x.0 CLI updates
@jthorton @atravitz
partial charge CLI tutorial documentation Improvements or additions to documentation
#1103 opened Jan 29, 2025 by jthorton
@jthorton
Using SAMS fails on analysis step get_forward_and_reverse_analysis due to unequal sample counts
#1102 opened Jan 28, 2025 by nffaruk
5
OpenFE v1.3 release
#1100 opened Jan 27, 2025 by IAlibay v1.4.0
@atravitz
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
Remove default easy_rbfe prefix from transformation names
#1094 opened Jan 24, 2025 by atravitz
KeyError when removing constraints from mapping
#1093 opened Jan 24, 2025 by jthorton
openmm in container openfe does not work with gpus
#1091 opened Jan 24, 2025 by TakumiHirao
@atravitz
2
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
MD Protocol: access to StateDataReporter log
#1079 opened Jan 16, 2025 by IAlibay
improve handling of zipped test data testing
#1078 opened Jan 15, 2025 by atravitz
@atravitz
ABFEs: userguide documentation
#1075 opened Jan 13, 2025 by IAlibay
Restraints API: documentation
#1074 opened Jan 13, 2025 by IAlibay
@IAlibay
ABFEs: restraints regression tests
#1073 opened Jan 13, 2025 by IAlibay
@IAlibay
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