From 8db1c4432cdc67042a244095f643e85a7f832f90 Mon Sep 17 00:00:00 2001 From: Alyssa Travitz Date: Tue, 30 Jun 2026 13:10:46 -0700 Subject: [PATCH 1/2] support pydantic 3.13 --- environment.yml | 9 +++++++-- 1 file changed, 7 insertions(+), 2 deletions(-) diff --git a/environment.yml b/environment.yml index fa34d9433..897573626 100644 --- a/environment.yml +++ b/environment.yml @@ -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 >= 2.0.0, <2.12.0 # https://github.com/openforcefield/openff-interchange/issues/1346 - pygraphviz - pytest - pytest-xdist @@ -52,7 +52,12 @@ dependencies: # Control blas/openmp threads - threadpoolctl - pip: - - git+https://github.com/OpenFreeEnergy/gufe@main + - git+https://github.com/OpenFreeEnergy/gufe@maint/pydantic_3.13 + - git+https://github.com/openforcefield/openff-units/@define-pydantic-schema + - git+https://github.com/openforcefield/openff-interchange/@fix-pydantic + - pydantic==2.13.* + + - run_constrained: # drop this pin when handled upstream in espaloma-feedstock - smirnoff99frosst>=1.1.0.1 #https://github.com/openforcefield/smirnoff99Frosst/issues/109 From 2c29142a67e4eed15cf33183e9bf1dca34c73bb4 Mon Sep 17 00:00:00 2001 From: Alyssa Travitz Date: Thu, 23 Jul 2026 08:54:52 -0700 Subject: [PATCH 2/2] build from conda forge --- environment.yml | 14 +++++++------- 1 file changed, 7 insertions(+), 7 deletions(-) diff --git a/environment.yml b/environment.yml index 897573626..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 @@ -51,11 +51,11 @@ dependencies: - sphinx-toolbox # Control blas/openmp threads - threadpoolctl + # temporary + - dill - pip: + - git+https://github.com/OpenFreeEnergy/kartograf@main - git+https://github.com/OpenFreeEnergy/gufe@maint/pydantic_3.13 - - git+https://github.com/openforcefield/openff-units/@define-pydantic-schema - - git+https://github.com/openforcefield/openff-interchange/@fix-pydantic - - pydantic==2.13.* - run_constrained: