From 48b3e669483a16bfab0330f53ecfd130732d2c20 Mon Sep 17 00:00:00 2001 From: "Matthew W. Thompson" Date: Thu, 18 Jun 2026 12:14:42 -0500 Subject: [PATCH 1/6] Test against "new Pydantic" branches --- devtools/conda-envs/full-stack.yaml | 10 +++++++--- 1 file changed, 7 insertions(+), 3 deletions(-) diff --git a/devtools/conda-envs/full-stack.yaml b/devtools/conda-envs/full-stack.yaml index a4d8b87..44fc1ca 100644 --- a/devtools/conda-envs/full-stack.yaml +++ b/devtools/conda-envs/full-stack.yaml @@ -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 @@ -24,7 +24,7 @@ dependencies: - toml - bson - msgpack-python - - openeye-toolkits >=2025 + - openeye::openeye-toolkits >=2025 - rdkit >=2025.09.5 - intermol @@ -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 From a2f0ff84d208736b8575c2d7cb47db3022b1671a Mon Sep 17 00:00:00 2001 From: "pre-commit-ci[bot]" <66853113+pre-commit-ci[bot]@users.noreply.github.com> Date: Thu, 18 Jun 2026 17:15:46 +0000 Subject: [PATCH 2/6] [pre-commit.ci] auto fixes from pre-commit.com hooks for more information, see https://pre-commit.ci --- devtools/conda-envs/full-stack.yaml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/devtools/conda-envs/full-stack.yaml b/devtools/conda-envs/full-stack.yaml index 44fc1ca..3294e80 100644 --- a/devtools/conda-envs/full-stack.yaml +++ b/devtools/conda-envs/full-stack.yaml @@ -50,7 +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 From 24c91037bd570fd21ac6842beaa71c3be01b50ab Mon Sep 17 00:00:00 2001 From: "Matthew W. Thompson" Date: Thu, 18 Jun 2026 12:21:41 -0500 Subject: [PATCH 3/6] Checkout other branches --- .github/workflows/full-stack.yaml | 2 ++ 1 file changed, 2 insertions(+) diff --git a/.github/workflows/full-stack.yaml b/.github/workflows/full-stack.yaml index 9cefc8f..b464043 100644 --- a/.github/workflows/full-stack.yaml +++ b/.github/workflows/full-stack.yaml @@ -38,6 +38,7 @@ jobs: uses: actions/checkout@v7 with: repository: openforcefield/openff-interchange + ref: "fix-pydantic" path: openff-interchange - name: Checkout QCSubmit @@ -58,6 +59,7 @@ jobs: uses: actions/checkout@v7 with: repository: openforcefield/openff-units + ref: "fix-pydantic-schema" path: openff-units - name: Checkout OpenFF Utilities From 1afda98811dcf47931a278dce32a71db57b29e71 Mon Sep 17 00:00:00 2001 From: "Matthew W. Thompson" Date: Thu, 18 Jun 2026 12:30:22 -0500 Subject: [PATCH 4/6] Fix typo --- .github/workflows/full-stack.yaml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/full-stack.yaml b/.github/workflows/full-stack.yaml index b464043..f2fce67 100644 --- a/.github/workflows/full-stack.yaml +++ b/.github/workflows/full-stack.yaml @@ -59,7 +59,7 @@ jobs: uses: actions/checkout@v7 with: repository: openforcefield/openff-units - ref: "fix-pydantic-schema" + ref: "define-pydantic-schema" path: openff-units - name: Checkout OpenFF Utilities From b7039e40d74ccf660c04f98d4eda08cab001b1f0 Mon Sep 17 00:00:00 2001 From: Mike Henry <11765982+mikemhenry@users.noreply.github.com> Date: Thu, 18 Jun 2026 14:15:36 -0700 Subject: [PATCH 5/6] Test OpenFE ecosystem --- .github/workflows/full-stack.yaml | 8 +++++++- 1 file changed, 7 insertions(+), 1 deletion(-) diff --git a/.github/workflows/full-stack.yaml b/.github/workflows/full-stack.yaml index f2fce67..c62b67f 100644 --- a/.github/workflows/full-stack.yaml +++ b/.github/workflows/full-stack.yaml @@ -73,7 +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: @@ -106,6 +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: | From e0724f4c9fd13d65a7ee2cf969350b58d34d7809 Mon Sep 17 00:00:00 2001 From: "pre-commit-ci[bot]" <66853113+pre-commit-ci[bot]@users.noreply.github.com> Date: Thu, 18 Jun 2026 21:16:51 +0000 Subject: [PATCH 6/6] [pre-commit.ci] auto fixes from pre-commit.com hooks for more information, see https://pre-commit.ci --- .github/workflows/full-stack.yaml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/full-stack.yaml b/.github/workflows/full-stack.yaml index c62b67f..543a71b 100644 --- a/.github/workflows/full-stack.yaml +++ b/.github/workflows/full-stack.yaml @@ -107,7 +107,7 @@ jobs: --ignore=openff-qcsubmit/openff/qcsubmit/_tests/test_submissions.py - name: Run openfe eco tests - run: | + run: | pytest -v --pyargs openfe pytest -v --pyargs openfecli pytest -v --pyargs gufe