Merge branch 'main' into conda-canary

OpenFreeEnergy · Aug 5, 2024 · 8b49691 · 8b49691
2 parents 31e4b14 + dee2b70
commit 8b49691
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Showing 4 changed files with 3 additions and 59 deletions.
diff --git a/.github/workflows/ci.yaml b/.github/workflows/ci.yaml
@@ -41,7 +41,6 @@ jobs:
           - "3.11"
           - "3.12"
         openeye: ["no"]
-        ommff-version: [">0.13"]
         include:
           - os: "macos-12"
             python-version: "3.12"
@@ -53,11 +52,6 @@ jobs:
             python-version: "3.11"
             pydantic-version: ">1"
             openeye: "yes"
-          - os: "ubuntu-latest"
-            python-version: "3.10"
-            pydantic-version: ">1"
-            openeye: "no"
-            ommff-version: "0.13"
           - os: "macos-latest"
             python-version: "3.12"
             pydantic-version: ">1"
@@ -88,7 +82,6 @@ jobs:
           create-args: >-
             python=${{ matrix.python-version }}
             pydantic=${{ matrix.pydantic-version }}
-            openmmforcefields=${{ matrix.ommff-version }}
           init-shell: bash
 
       - name: "Install OpenEye"

diff --git a/docs/environment.yaml b/docs/environment.yaml
@@ -26,7 +26,7 @@ dependencies:
   - sphinx-toolbox
   - sphinx<7
   - git+https://github.com/OpenFreeEnergy/gufe@main
-  - git+https://github.com/OpenFreeEnergy/ofe-sphinx-theme@main
+  - git+https://github.com/OpenFreeEnergy/ofe-sphinx-theme@a45f3edd5bc3e973c1a01b577c71efa1b62a65d6
 
 # These are added automatically by RTD, so we include them here 
 # for a consistent environment.

diff --git a/openfe/tests/protocols/test_openmm_equil_rfe_protocols.py b/openfe/tests/protocols/test_openmm_equil_rfe_protocols.py
@@ -244,32 +244,7 @@ def test_dry_run_gaff_vacuum(benzene_vacuum_system, toluene_vacuum_system,
         mapping=benzene_to_toluene_mapping,
     )
     unit = list(dag.protocol_units)[0]
-
-    # If we do a lot of GAFF testing, this should be refactored so we don't
-    # have to copy it all over the place.
-    # https://github.com/OpenFreeEnergy/openfe/pull/847#issuecomment-2096810453
-
-
-    import openmmforcefields
-    from packaging import version
-
-    ommff_version = openmmforcefields.__version__
-
-    gaff_should_fail = version.parse(
-        ommff_version
-    ) == version.parse("0.13.0")
-
-    if gaff_should_fail:
-        from openmmforcefields.generators.template_generators import (
-            GAFFNotSupportedError,
-        )
-
-        with pytest.raises(GAFFNotSupportedError):
-            with tmpdir.as_cwd():
-                sampler = unit.run(dry=True)["debug"]["sampler"]
-    else:
-        with tmpdir.as_cwd():
-            sampler = unit.run(dry=True)["debug"]["sampler"]
+    sampler = unit.run(dry=True)["debug"]["sampler"]
 
 
 @pytest.mark.slow

diff --git a/openfe/tests/protocols/test_openmm_plain_md_protocols.py b/openfe/tests/protocols/test_openmm_plain_md_protocols.py
@@ -176,31 +176,7 @@ def test_dry_run_gaff_vacuum(benzene_vacuum_system, tmpdir):
         mapping=None,
     )
     unit = list(dag.protocol_units)[0]
-
-    # If we do a lot of GAFF testing, this should be refactored so we don't
-    # have to copy it all over the place.
-    # https://github.com/OpenFreeEnergy/openfe/pull/847#issuecomment-2096810453
-
-    import openmmforcefields
-    from packaging import version
-
-    ommff_version = openmmforcefields.__version__
-
-    gaff_should_fail = version.parse(
-        ommff_version
-    ) == version.parse("0.13.0")
-
-    if gaff_should_fail:
-        from openmmforcefields.generators.template_generators import (
-            GAFFNotSupportedError,
-        )
-
-        with pytest.raises(GAFFNotSupportedError):
-            with tmpdir.as_cwd():
-                system = unit.run(dry=True)["debug"]["system"]
-    else:
-        with tmpdir.as_cwd():
-            system = unit.run(dry=True)["debug"]["system"]
+    system = unit.run(dry=True)["debug"]["system"]
 
 
 @pytest.mark.parametrize('method, backend, ref_key', [