Search results

CI test against gufe main *and* latest

Status: Open.

#1113 In OpenFreeEnergy/openfe;

· atravitz opened on Jan 31, 2025

improve gather -raw failed edges handling

Status: Open.

#1111 In OpenFreeEnergy/openfe;

· atravitz opened on Jan 30, 2025

 ·  

v1.y.0 CLI updates

improve gather's ddg output handling

Status: Open.

#1110 In OpenFreeEnergy/openfe;

· atravitz opened on Jan 30, 2025

 ·  

v1.y.0 CLI updates

improve gather's dg error handling

Status: Open.

#1109 In OpenFreeEnergy/openfe;

· atravitz opened on Jan 30, 2025

 ·  

v1.y.0 CLI updates

fix docker build CI runner

Status: Open.

#1105 In OpenFreeEnergy/openfe;

· atravitz opened on Jan 30, 2025

gather - check json files

Status: Open.

#1104 In OpenFreeEnergy/openfe;

· atravitz opened on Jan 30, 2025

 ·  

v1.x.0 CLI updates

partial charge CLI tutorial

documentationImprovements or additions to documentationImprovements or additions to documentation

Status: Open.

#1103 In OpenFreeEnergy/openfe;

· jthorton opened on Jan 29, 2025

Using SAMS fails on analysis step get_forward_and_reverse_analysis due to unequal sample counts

Status: Open.

#1102 In OpenFreeEnergy/openfe;

· nffaruk opened on Jan 28, 2025

OpenFE v1.3 release

Status: Open.

#1100 In OpenFreeEnergy/openfe;

· IAlibay opened on Jan 27, 2025

 ·  

v1.4.0

Boresch host search tests

Status: Open.

#1099 In OpenFreeEnergy/openfe;

· IAlibay opened on Jan 27, 2025

Boresch guest search tests

Status: Open.

Task

#1098 In OpenFreeEnergy/openfe;

· IAlibay opened on Jan 27, 2025

DSSP filtering tests

Status: Open.

Task

#1097 In OpenFreeEnergy/openfe;

· IAlibay opened on Jan 27, 2025