Search results

Failing membrane energy test

Status: Open.

#1871 In OpenFreeEnergy/openfe;

· jthorton opened on Mar 11, 2026

Deduplicate UnitMixins

Status: Open.

#1868 In OpenFreeEnergy/openfe;

· IAlibay opened on Mar 10, 2026

add automated performance (timing) benchmarking

Status: Open.

#1867 In OpenFreeEnergy/openfe;

· atravitz opened on Mar 9, 2026

Modify quickrun to allow resuming

Status: Open.

Task

#1855 In OpenFreeEnergy/openfe;

· jameseastwood opened on Feb 23, 2026

Create a BarostatSettings class

2.0

Status: Open.

#1853 In OpenFreeEnergy/openfe;

· hannahbaumann opened on Feb 23, 2026

·  

v2.0.0

Add a trajectory convert CLI command

enhancementNew feature or requestNew feature or request

Status: Open.

#1852 In OpenFreeEnergy/openfe;

· hannahbaumann opened on Feb 17, 2026

Add internal docs on how to update pooch files on repo

Status: Open.

#1847 In OpenFreeEnergy/openfe;

· IAlibay opened on Feb 15, 2026

Add docs about force field choices and enumerate all the possible small molecule force fields.

documentationImprovements or additions to documentationImprovements or additions to documentation

Status: Open.

#1840 In OpenFreeEnergy/openfe;

· IAlibay opened on Feb 12, 2026

·  

1.10.0

Prototype execute_DAG that can do resuming

Status: Open.

#1836 In OpenFreeEnergy/openfe;

· IAlibay opened on Feb 10, 2026

Support for biomolecular mutations (Protein/DNA/RNA base modifications) in free energy calculations

Status: Open.

#1812 In OpenFreeEnergy/openfe;

· Heezch opened on Jan 26, 2026

Add charge generation provenance

Status: Open.

#1810 In OpenFreeEnergy/openfe;

· jthorton opened on Jan 26, 2026

Better document the gather report default option and the limit of 3 edges for dg reports

Status: Open.

#1807 In OpenFreeEnergy/openfe;

· IAlibay opened on Jan 22, 2026