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Update environment #138

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cc5768f
Update environment
mattwthompson May 4, 2026
9c3817a
Merge remote-tracking branch 'upstream/main' into update-env
mattwthompson May 4, 2026
b87f165
Refactor to not assume AmberTools installed
mattwthompson May 4, 2026
0924678
Add OpenMM
mattwthompson May 4, 2026
62092b6
No engines
mattwthompson May 5, 2026
04c0fab
Remove constraints, deep fetches
mattwthompson Jul 21, 2026
9bff180
Merge remote-tracking branch 'upstream/main' into update-env
mattwthompson Jul 21, 2026
4dfe0dc
Use `uv`, ignore Python dependencies
mattwthompson Jul 22, 2026
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5 changes: 1 addition & 4 deletions .github/workflows/full-stack.yaml
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Original file line number Diff line number Diff line change
Expand Up @@ -45,14 +45,12 @@ jobs:
with:
repository: openforcefield/openff-qcsubmit
path: openff-qcsubmit
fetch-depth: 0

- name: Checkout OpenFF Fragmenter
uses: actions/checkout@v7
with:
repository: openforcefield/openff-fragmenter
path: openff-fragmenter
fetch-depth: 0

- name: Checkout OpenFF Units
uses: actions/checkout@v7
Expand All @@ -65,7 +63,6 @@ jobs:
with:
repository: openforcefield/openff-utilities
path: openff-utilities
fetch-depth: 0

- name: Set up conda environment
uses: mamba-org/setup-micromamba@v3
Expand All @@ -80,7 +77,7 @@ jobs:

- name: Install most recent development versions
run: |
python -m pip install -e \
python -m uv pip install -e --no-deps \
openff-interchange/ \
openff-interchange/plugins/ \
openff-qcsubmit/ \
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34 changes: 15 additions & 19 deletions devtools/conda-envs/full-stack.yaml
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Original file line number Diff line number Diff line change
@@ -1,18 +1,18 @@
name: full-stack-tests
channels:
- openeye
- conda-forge
dependencies:
- python
- setuptools =81
- uv
- setuptools
- pip
- numpy >=2.4
- pydantic =2.11.10
- pint >=0.25
- openff-toolkit >=0.18
- ambertools =24.8 # just to help solver
- numpy
- pydantic
- pint
- openff-toolkit-base
- openff-fragmenter
- openff-interchange >=0.5.2
- openff-packmol
- openmm
- mdtraj
- pymbar
- pytest
Expand All @@ -24,29 +24,25 @@ dependencies:
- toml
- bson
- msgpack-python
- openeye-toolkits >=2025
- rdkit >=2025.09.5
- openeye::openeye-toolkits
- rdkit
- intermol

# Recharge
- qcelemental
- qcportal >=0.59
- qcengine
- geometric

- openff-qcsubmit
- qcportal
- qcarchivetesting
- qcfractalcompute
- h5py =3.16
- psi4 =1.9.1
- h5py
- psi4

- openff-nagl >=0.5
- pytorch =2.8
- pytorch-lightning =2.6.1

- gromacs >=2024
# https://github.com/conda-forge/lammps-feedstock/issues/207
- lammps >=2024.08.29
- openmpi =4

- icu=75 # just to help solver
- gromacs
# lammps
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