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[DNM] Test openmm 8.1 release candidate #1242

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[DNM] Test openmm 8.1 release candidate #1242

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a6714a2
test openmm 8.1
mikemhenry Nov 2, 2023
4e0b6f2
Forcing channel priority. Specifying openmm 8.1
ijpulidos Nov 16, 2023
36c10ad
openmm 8.1 for gpu test/CI
ijpulidos Nov 16, 2023
fb4c9e6
Only test openmm dev/rc
ijpulidos Nov 16, 2023
697ab84
fix pins
ijpulidos Nov 16, 2023
2e05776
test if just openmm with strict channels works
ijpulidos Nov 16, 2023
b498eaf
Using exact version string for openmm
ijpulidos Nov 16, 2023
8e17949
minor change
ijpulidos Nov 16, 2023
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13 changes: 5 additions & 8 deletions .github/workflows/CI.yaml
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Original file line number Diff line number Diff line change
Expand Up @@ -27,10 +27,7 @@ jobs:
fail-fast: false
matrix:
python-version: [3.9, "3.10"]
openmm: ["8.0", "7.7"]
include:
- openmm: "dev"
python-version: "3.10"
openmm: ["dev"]

env:
OPENMM: ${{ matrix.openmm }}
Expand All @@ -52,14 +49,14 @@ jobs:
with:
environment-file: devtools/conda-envs/test_env.yaml
environment-name: test
channels: jaimergp/label/unsupported-cudatoolkit-shim,conda-forge/label/openmm_dev,conda-forge,openeye
channel-priority: flexible
channels: jaimergp/label/unsupported-cudatoolkit-shim,conda-forge/label/openmm_rc,conda-forge,openeye
channel-priority: strict
cache-env: true
cache-downloads: true
extra-specs: |
python==${{ matrix.python-version }}
openmmtools==0.23.0
openmm==8.0.0dev3
openmmtools==0.23.1
openmm==8.1.0rc1

- name: Setup micromamba
if: ${{ matrix.openmm != 'dev' }}
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5 changes: 3 additions & 2 deletions .github/workflows/self-hosted-gpu-test.yml
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Expand Up @@ -64,10 +64,11 @@ jobs:
- uses: mamba-org/provision-with-micromamba@main
with:
environment-file: devtools/conda-envs/test_env.yaml
channels: conda-forge,openeye
channels: conda-forge/label/openmm_rc,conda-forge,openeye
channel-priority: strict
extra-specs: |
python==3.9
openmm>=8.0
openmm==8.1.0rc1
cudatoolkit==11.7
pymbar<4

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