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.

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

Test more of the upstream matrix #1933

Draft
wants to merge 3 commits into
base: main
Choose a base branch
from
Draft
Show file tree
Hide file tree
Changes from all commits
Commits
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
14 changes: 7 additions & 7 deletions .github/workflows/CI.yml
Original file line number Diff line number Diff line change
Expand Up @@ -31,13 +31,6 @@ jobs:
python-version: ["3.10", "3.11", "3.12"]
rdkit: [true, false]
openeye: [true, false]
exclude:
- rdkit: false
openeye: false
- openeye: true
python-version: "3.11"
- openeye: true
python-version: "3.12"

env:
OE_LICENSE: ${{ github.workspace }}/oe_license.txt
Expand Down Expand Up @@ -73,6 +66,13 @@ jobs:
echo "PACKAGES_TO_REMOVE=openeye-toolkits" >> $GITHUB_ENV
fi

if [[ ${{ matrix.openeye }} == false && ${{ matrix.rdkit }} == false ]]; then
echo "ENVFILE=no_toolkits" >> $GITHUB_ENV
echo "JOBNAME=No wrapped toolkits" >> $GITHUB_ENV
echo "TOOLKIT_CHECKS=" >> $GITHUB_ENV
echo "PACKAGES_TO_REMOVE=openeye-toolkits ambertools rdkit" >> $GITHUB_ENV
fi

- name: Install environment with ${{ env.JOBNAME }}
uses: mamba-org/setup-micromamba@v1
with:
Expand Down
4 changes: 1 addition & 3 deletions .github/workflows/examples.yml
Original file line number Diff line number Diff line change
Expand Up @@ -25,14 +25,12 @@ jobs:
fail-fast: false
matrix:
os: [ubuntu-latest, macos-12]
python-version: ["3.10"]
python-version: ["3.10", "3.11", "3.12"]
rdkit: [true, false]
openeye: [true, false]
exclude:
- rdkit: false
openeye: false
- rdkit: true
openeye: true

env:
OE_LICENSE: ${{ github.workspace }}/oe_license.txt
Expand Down
53 changes: 53 additions & 0 deletions devtools/conda-envs/no_toolkits.yaml
Original file line number Diff line number Diff line change
@@ -0,0 +1,53 @@
name: openff-toolkit-test
channels:
- conda-forge
dependencies:
# Base depends
- python
- pip
- packaging
- numpy
- networkx
- cachetools
- cached-property
- xmltodict
- python-constraint
- openmm >=7.6
- openff-forcefields >=2023.05.1
- smirnoff99Frosst
- openff-units =0.2.0
- openff-amber-ff-ports
- openff-utilities >=0.1.5
- openff-interchange-base >=0.3.19
- openff-nagl-base ~=0.4.0
- openff-nagl-models ==0.3.0
# Toolkit-specific
# Test-only/optional/dev/typing
- pytest
- pytest-cov
- pytest-xdist
- pytest-rerunfailures
- pytest-timeout
- pyyaml
- toml
- bson
- msgpack-python
- qcelemental
- qcportal >=0.50
- qcengine
- nglview
- mdtraj
- nbval
# No idea why this is necessary, see https://github.com/openforcefield/openff-toolkit/pull/1821
- nomkl
- mypy
- typing_extensions
- pydantic =1
- pip:
- types-setuptools
- types-toml
- types-PyYAML
- types-networkx
- types-xmltodict
- types-cachetools
- mongo-types
Loading