diff --git a/environment.yml b/environment.yml index fa34d9433..c615fd636 100644 --- a/environment.yml +++ b/environment.yml @@ -7,17 +7,17 @@ dependencies: - coverage - dask>=2025 # temporary fix for https://github.com/openforcefield/openff-units/issues/140 - duecredit<0.10 - - kartograf>=2.0.0 + # - kartograf>=2.0.0 - konnektor~=0.4.0 - lomap2>=3.2.1 - networkx - numpy - openfe-analysis>=0.5.0 - - openff-interchange-base >=0.5.0,!= 0.5.1 # https://github.com/openforcefield/openff-interchange/issues/1450 and https://github.com/OpenFreeEnergy/openfe/pull/1901 + - openff-interchange-base >=0.5.4 - openff-nagl-base >=0.3.3 - openff-nagl-models>=0.1.2 - openff-toolkit-base >=0.16.2 - - openff-units==0.3.1 # https://github.com/OpenFreeEnergy/openfe/pull/1374 + - openff-units >=0.4.0 - openmm ~=8.4.0 # omit 8.3.0 and 8.3.1 due to https://github.com/openmm/openmm/pull/5069 - openmmforcefields >=0.15.1 # min needed for https://github.com/openmm/openmmforcefields/pull/414 - openmmtools >=0.26 # fix to support membrane barostat: https://github.com/choderalab/openmmtools/pull/798 @@ -29,7 +29,7 @@ dependencies: - pip - pooch >= 1.9.0 # min needed for https://github.com/fatiando/pooch/issues/502 - py3dmol - - pydantic >= 2.0.0, <2.12.0 # https://github.com/openforcefield/openff-interchange/issues/1346 + - pydantic ==2.13.* - pygraphviz - pytest - pytest-xdist @@ -51,8 +51,13 @@ dependencies: - sphinx-toolbox # Control blas/openmp threads - threadpoolctl + # temporary + - dill - pip: - - git+https://github.com/OpenFreeEnergy/gufe@main + - git+https://github.com/OpenFreeEnergy/kartograf@main + - git+https://github.com/OpenFreeEnergy/gufe@maint/pydantic_3.13 + + - run_constrained: # drop this pin when handled upstream in espaloma-feedstock - smirnoff99frosst>=1.1.0.1 #https://github.com/openforcefield/smirnoff99Frosst/issues/109