diff --git a/environment.yml b/environment.yml index c45d8102a..a08341b2d 100644 --- a/environment.yml +++ b/environment.yml @@ -11,6 +11,7 @@ dependencies: - konnektor~=0.2.0 - lomap2>=3.2.1 - networkx + - numba - numpy - openfe-analysis>=0.3.1 - openff-interchange-base @@ -54,6 +55,7 @@ dependencies: - threadpoolctl - pip: - git+https://github.com/OpenFreeEnergy/gufe@main + - git+https://github.com/choderalab/pymbar.git@ed40ec3bbef03bb08938ad1a74d459b0d1ab81f7 - run_constrained: # drop this pin when handled upstream in espaloma-feedstock - smirnoff99frosst>=1.1.0.1 #https://github.com/openforcefield/smirnoff99Frosst/issues/109 diff --git a/src/openfe/protocols/openmm_utils/multistate_analysis.py b/src/openfe/protocols/openmm_utils/multistate_analysis.py index 6f1d785d2..19803a283 100644 --- a/src/openfe/protocols/openmm_utils/multistate_analysis.py +++ b/src/openfe/protocols/openmm_utils/multistate_analysis.py @@ -241,7 +241,7 @@ def _get_free_energy( mbar = MBAR( u_ln, N_l, - solver_protocol="robust", + solver_protocol="numba", n_bootstraps=bootstraps, bootstrap_solver_protocol="robust", )