Skip to content

Test new pydantic in OpenFE ecosystem #148

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

Draft
mikemhenry wants to merge 7 commits into
base: main
Choose a base branch
from
Draft

Test new pydantic in OpenFE ecosystem #148

Show file tree
Hide file tree
Changes from all commits
Commits
Show all changes
7 commits
Select commit Hold shift + click to select a range
48b3e66
Test against "new Pydantic" branches
mattwthompson Jun 18, 2026
a2f0ff8
[pre-commit.ci] auto fixes from pre-commit.com hooks
pre-commit-ci[bot] Jun 18, 2026
24c9103
Checkout other branches
mattwthompson Jun 18, 2026
b5f3e7e
Merge remote-tracking branch 'upstream/new-pydantic' into new-pydantic
mattwthompson Jun 18, 2026
1afda98
Fix typo
mattwthompson Jun 18, 2026
b7039e4
Test OpenFE ecosystem
mikemhenry Jun 18, 2026
e0724f4
[pre-commit.ci] auto fixes from pre-commit.com hooks
pre-commit-ci[bot] Jun 18, 2026
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
10 changes: 9 additions & 1 deletion .github/workflows/full-stack.yaml
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -38,6 +38,7 @@ jobs:
uses: actions/checkout@v7
with:
repository: openforcefield/openff-interchange
ref: "fix-pydantic"
path: openff-interchange

- name: Checkout QCSubmit
Expand All @@ -58,6 +59,7 @@ jobs:
uses: actions/checkout@v7
with:
repository: openforcefield/openff-units
ref: "define-pydantic-schema"
path: openff-units

- name: Checkout OpenFF Utilities
Expand All @@ -71,7 +73,7 @@ jobs:
uses: mamba-org/setup-micromamba@v3
with:
environment-file: devtools/conda-envs/full-stack.yaml
create-args: python=${{ matrix.python-version }}
create-args: python=${{ matrix.python-version }} openfe=1.11.1

- name: Make oe_license.txt file from GH org secret "OE_LICENSE"
env:
Expand Down Expand Up @@ -104,6 +106,12 @@ jobs:
openff-qcsubmit/ \
--ignore=openff-qcsubmit/openff/qcsubmit/_tests/test_submissions.py

- name: Run openfe eco tests
run: |
pytest -v --pyargs openfe
pytest -v --pyargs openfecli
pytest -v --pyargs gufe

- name: Run NAGL tests via pyargs
if: matrix.os == 'FOOBAR'
run: |
Expand Down
10 changes: 7 additions & 3 deletions devtools/conda-envs/full-stack.yaml
View file
Open in desktop
Original file line number Diff line number Diff line change
@@ -1,13 +1,13 @@
name: full-stack-tests
channels:
- openeye
- conda-forge/label/openff-interchange-dev
- conda-forge
dependencies:
- python
- setuptools =81
- pip
- numpy >=2.4
- pydantic =2.11.10
- pydantic >=2.12
- pint >=0.25
- openff-toolkit >=0.18
- ambertools =24.8 # just to help solver
Expand All @@ -24,7 +24,7 @@ dependencies:
- toml
- bson
- msgpack-python
- openeye-toolkits >=2025
- openeye::openeye-toolkits >=2025
- rdkit >=2025.09.5
- intermol

Expand All @@ -50,3 +50,7 @@ dependencies:
- openmpi =4

- icu=75 # just to help solver

- pip:
- git+https://github.com/openforcefield/openff-units.git@define-pydantic-schema
- git+https://github.com/openforcefield/openff-interchange.git@fix-pydantic
Loading