Merge branch 'main' into cofactor_tests

OpenFreeEnergy · Dec 13, 2024 · 03191ed · 03191ed
2 parents d8fc66e + 7eb6025
commit 03191ed
Show file tree

Hide file tree

Showing 2 changed files with 10 additions and 23 deletions.
diff --git a/.github/workflows/ci.yaml b/.github/workflows/ci.yaml
@@ -30,7 +30,7 @@ defaults:
 jobs:
   tests:
     runs-on: ${{ matrix.os }}
-    name: "💻-${{matrix.os }} 🐍-${{ matrix.python-version }} 🗃️${{ matrix.pydantic-version }} oechem-${{ matrix.openeye }} gufe-${{ matrix.gufe-version }}"
+    name: "💻-${{matrix.os }} 🐍-${{ matrix.python-version }} 🗃️${{ matrix.pydantic-version }} oechem: ${{ matrix.openeye }}"
     strategy:
       fail-fast: false
       matrix:
@@ -41,34 +41,22 @@ jobs:
           - "3.11"
           - "3.12"
         openeye: ["no"]
-        gufe-version: ['a9b5982471eb3644ca8c4423c7001e6309a3f544']
         include:
           - os: "macos-latest"
             python-version: "3.12"
             pydantic-version: ">1"
-            gufe-version: 'a9b5982471eb3644ca8c4423c7001e6309a3f544'
           - os: "ubuntu-latest"
             python-version: "3.11"
             pydantic-version: "<2"
-            gufe-version: 'a9b5982471eb3644ca8c4423c7001e6309a3f544'
           - os: "ubuntu-latest"
             python-version: "3.11"
             pydantic-version: ">1"
             openeye: "yes"
-            gufe-version: 'a9b5982471eb3644ca8c4423c7001e6309a3f544'
           - os: "macos-latest"
             python-version: "3.12"
             pydantic-version: ">1"
             omff-version: ">0.13"
             openeye: ["no"]
-            gufe-version: 'a9b5982471eb3644ca8c4423c7001e6309a3f544'
-
-          # temporary test against gufe main while we're pinned to a9b5
-          - os: "ubuntu-latest"
-            python-version: "3.11"
-            pydantic-version: ">1"
-            openeye: "yes"
-            gufe-version: 'main'
 
     env:
       OE_LICENSE: ${{ github.workspace }}/oe_license.txt
@@ -108,10 +96,6 @@ jobs:
           micromamba install -c openeye openeye-toolkits
           python -c "import openeye; assert openeye.oechem.OEChemIsLicensed(), 'oechem license check failed!'"
 
-      - name: "Install GUFE at {{ matrix.gufe-version }}"
-        if: ${{ matrix.gufe-version != 'main' }}
-        run: python -m pip install --no-deps git+https://github.com/OpenFreeEnergy/gufe@${{ matrix.gufe-version }}
-
       - name: "Install"
         run: python -m pip install --no-deps -e .
 

diff --git a/openfecli/tests/test_rbfe_tutorial.py b/openfecli/tests/test_rbfe_tutorial.py
@@ -4,6 +4,7 @@
 - runs plan_rbfe_network with tyk2 inputs and checks the network created
 - mocks the calculations and performs gathers on the mocked outputs
 """
+import os
 
 import pytest
 from importlib import resources
@@ -43,12 +44,12 @@ def expected_transformations():
             'easy_rbfe_lig_ejm_42_complex_lig_ejm_50_complex.json',
             'easy_rbfe_lig_ejm_42_solvent_lig_ejm_43_solvent.json',
             'easy_rbfe_lig_ejm_42_solvent_lig_ejm_50_solvent.json',
-            'easy_rbfe_lig_ejm_46_complex_lig_jmc_27_complex.json',
-            'easy_rbfe_lig_ejm_46_solvent_lig_jmc_27_solvent.json',
+            'easy_rbfe_lig_ejm_46_solvent_lig_jmc_23_solvent.json',
+            'easy_rbfe_lig_ejm_46_complex_lig_jmc_23_complex.json',
             'easy_rbfe_lig_jmc_23_complex_lig_jmc_27_complex.json',
             'easy_rbfe_lig_jmc_23_solvent_lig_jmc_27_solvent.json',
-            'easy_rbfe_lig_jmc_27_complex_lig_jmc_28_complex.json',
-            'easy_rbfe_lig_jmc_27_solvent_lig_jmc_28_solvent.json']
+            'easy_rbfe_lig_jmc_23_solvent_lig_jmc_28_solvent.json',
+            'easy_rbfe_lig_jmc_23_complex_lig_jmc_28_complex.json']
 
 
 def test_plan_tyk2(tyk2_ligands, tyk2_protein, expected_transformations):
@@ -64,6 +65,8 @@ def test_plan_tyk2(tyk2_ligands, tyk2_protein, expected_transformations):
         for f in expected_transformations:
             assert path.exists(
                 path.join('alchemicalNetwork/transformations', f))
+        # make sure these are the only transforms
+        assert len(os.listdir("alchemicalNetwork/transformations")) == len(expected_transformations)
 
 
 @pytest.fixture
@@ -94,9 +97,9 @@ def ref_gather():
 lig_ejm_31\tlig_ejm_50\t0.0\t0.0
 lig_ejm_42\tlig_ejm_43\t0.0\t0.0
 lig_ejm_42\tlig_ejm_50\t0.0\t0.0
-lig_ejm_46\tlig_jmc_27\t0.0\t0.0
+lig_ejm_46\tlig_jmc_23\t0.0\t0.0
 lig_jmc_23\tlig_jmc_27\t0.0\t0.0
-lig_jmc_27\tlig_jmc_28\t0.0\t0.0
+lig_jmc_23\tlig_jmc_28\t0.0\t0.0
 """