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support pydantic 3.13 #2058

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8db1c44
support pydantic 3.13
atravitz Jun 30, 2026
2c29142
build from conda forge
atravitz Jul 23, 2026
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15 changes: 10 additions & 5 deletions environment.yml
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Original file line number Diff line number Diff line change
Expand Up @@ -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
Expand All @@ -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
Expand All @@ -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
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