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Update env

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hannahbaumann
2026-06-02 12:15:58 +02:00
parent 62a34dcba2
commit d1e3abe9d0
1 changed files with 1 additions and 1 deletions
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environment.yml
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@@ -12,7 +12,6 @@ dependencies:
- lomap2>=3.2.1
- networkx
- numpy
- openfe-analysis>=0.4.0 # min pin https://github.com/OpenFreeEnergy/openfe/issues/1834#issuecomment-3920079481, no max to check issues with new versions
- 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-nagl-base >=0.3.3
- openff-nagl-models>=0.1.2
@@ -54,6 +53,7 @@ dependencies:
- threadpoolctl
- pip:
- git+https://github.com/OpenFreeEnergy/gufe@main
- git+https://github.com/OpenFreeEnergy/openfe_analysis@main
- run_constrained:
# drop this pin when handled upstream in espaloma-feedstock
- smirnoff99frosst>=1.1.0.1 #https://github.com/openforcefield/smirnoff99Frosst/issues/109