Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Jump to bottom

[DNM] added openmm 8 beta to test matrix + fix bug with test #628

Open
wants to merge 4 commits into
base: main
Choose a base branch
from
Open

[DNM] added openmm 8 beta to test matrix + fix bug with test #628

Changes from all commits
Commits
Show all changes
4 commits
Select commit Hold shift + click to select a range
4176fe8
added openmm 8 beta to test matrix
mikemhenry Nov 1, 2022
86cb72b
fix job step name
mikemhenry Nov 4, 2022
c427fa5
bump ci
ijpulidos Nov 16, 2023
516e925
Merge branch 'main' into feat/add_openmm_8_beta_test
ijpulidos Nov 16, 2023
File filter

Filter by extension

Filter by extension
Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
36 changes: 11 additions & 25 deletions .github/workflows/CI.yml
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -24,6 +24,14 @@ jobs:
strategy:
fail-fast: false
matrix:
cfg:
- { os: macOS-latest, python-version: '3.8', openmm: dev }
- { os: windows-latest, python-version: '3.8.10', openmm: dev }
- { os: ubuntu-latest, python-version: '3.9', openmm: dev }
- { os: ubuntu-latest, python-version: '3.10', openmm: dev }

env:
OPENMM: ${{ matrix.cfg.openmm }}
python-version: ["3.9", "3.10"]
openmm: ["7.7", "8.0"]
os: [macOS-latest, ubuntu-latest]
Expand All @@ -34,20 +42,11 @@ jobs:
python-version: "3.10"
os: ubuntu-latest
pymbar-version: "4"
# Test newest python, openmm, and pymbar we support on windows
- openmm: "8.0"
python-version: "3.10"
os: windows-latest
pymbar-version: "4"
# Have one job test pymbar 3 support
- openmm: "8.0"
- openmm: "dev"
python-version: "3.10"
os: ubuntu-latest
pymbar-version: "3"
exclude:
# There are no py 3.10 builds of openmm 7.7
- openmm: "7.7"
python-version: "3.10"

steps:
- uses: actions/checkout@v3
Expand All @@ -62,26 +61,13 @@ jobs:
uses: mamba-org/provision-with-micromamba@main
if: ${{ matrix.openmm == 'dev' }}
with:
channels: jaimergp/label/unsupported-cudatoolkit-shim,conda-forge/label/openmm_dev/linux-64,conda-forge
channels: jaimergp/label/unsupported-cudatoolkit-shim,conda-forge/label/openmm_rc,conda-forge
environment-file: devtools/conda-envs/test_env.yaml
channel-priority: flexible
environment-name: openmmtools-test
extra-specs: |
python==${{ matrix.python-version }}
openmm==8.0.0dev3
pymbar==${{ matrix.pymbar-version }}.*

- name: Setup micromamba
uses: mamba-org/provision-with-micromamba@main
if: ${{ matrix.openmm != 'dev' }}
with:
channels: jaimergp/label/unsupported-cudatoolkit-shim,conda-forge
environment-file: devtools/conda-envs/test_env.yaml
channel-priority: strict
environment-name: openmmtools-test
extra-specs: |
python==${{ matrix.python-version }}
openmm==${{ matrix.openmm }}
openmm==8.1
pymbar==${{ matrix.pymbar-version }}.*

- name: Install package
Expand Down