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update env to use openfe@main to prep for 1.13 release #332

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update env to use openfe@main to prep for 1.13 release #332

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dc56870
update env
atravitz Sep 29, 2026
dfa5791
update env
atravitz Sep 29, 2026
f605060
add plugcli
atravitz Sep 29, 2026
cc889a4
bump to use python 3.13
atravitz Sep 29, 2026
a833947
add extra deps
atravitz Sep 30, 2026
f8948ef
Merge branch 'main' into maint/dev_env_for_openfe_1.13
atravitz Oct 2, 2026
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2 changes: 1 addition & 1 deletion .github/workflows/ci.yaml
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Expand Up @@ -31,7 +31,7 @@ jobs:
fail-fast: false
matrix:
os: ["ubuntu-latest", "macos-latest"]
python-version: ["3.12"]
python-version: ["3.13"]

steps:
- uses: actions/checkout@v4
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21 changes: 17 additions & 4 deletions environment.yaml
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Expand Up @@ -13,8 +13,21 @@ dependencies:
- pytest
- pytest-cov
- pytest-xdist
- python
- openfe==1.12.0
- openff-interchange-base != 0.5.1 # https://github.com/openforcefield/openff-interchange/issues/1450
- python=3.13
# - openfe==1.12.0

# tmp for dev build until openfe 1.13 is released
- gufe == 1.13.0
- cinnabar >=0.6.0
- kartograf ~=2.0
- konnektor ~=0.5.0
- openfe-analysis>=0.5.0
- lomap2>=3.2.1
- py3dmol
- pygraphviz
- 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
- plugcli

- pip:
- git+https://github.com/OpenFreeEnergy/konnektor@v0.5.0 # use conda-forge v0.5.0 after openfe conda-forge release
- git+https://github.com/OpenFreeEnergy/openfe@main # use conda-forge v1.13.0 after release
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