Applying review suggestions

OpenFreeEnergy · Oct 13, 2023 · 81e1b80 · 81e1b80
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commit 81e1b80
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Showing 3 changed files with 8 additions and 9 deletions.
diff --git a/.github/workflows/ci.yaml b/.github/workflows/ci.yaml
@@ -24,20 +24,18 @@ defaults:
 jobs:
   tests:
     runs-on: ${{ matrix.os }}-latest
-    name: "💻-${{matrix.os }} 🐍-${{ matrix.python-version }} 🗃️${{ matrix.pydantic-version }}"
+    name: "💻-${{matrix.os }} 🐍-${{ matrix.python-version }}"
     strategy:
       fail-fast: false
       matrix:
         os: ["ubuntu"]
-        pydantic-version: [">1"]
         python-version:
           - "3.9"
           - "3.10"
           - "3.11"
         include:
           - os: "macos"
             python-version: "3.11"
-            pydantic-version: ">1"
 
     steps:
       - uses: actions/checkout@v4

diff --git a/devtools/conda-envs/test_env.yaml b/devtools/conda-envs/test_env.yaml
@@ -4,6 +4,7 @@ channels:
   - defaults
 dependencies:
     # Base depends
+  - gufe
   - openfe  # TODO: Remove once we don't depend on openfe
   - python
   - pip

diff --git a/feflow/utils/hybrid_topology.py b/feflow/utils/hybrid_topology.py
@@ -64,12 +64,12 @@ def __init__(self,
         super().__init__(old_system, old_positions, old_topology,
                          new_system, new_positions, new_topology,
                          old_to_new_atom_map, old_to_new_core_atom_map,
-                         use_dispersion_correction=False,
-                         softcore_alpha=0.5,
-                         softcore_LJ_v2=True,
-                         softcore_LJ_v2_alpha=0.85,
-                         interpolate_old_and_new_14s=False,
-                         flatten_torsions=False,
+                         use_dispersion_correction=use_dispersion_correction,
+                         softcore_alpha=softcore_alpha,
+                         softcore_LJ_v2=softcore_LJ_v2,
+                         softcore_LJ_v2_alpha=softcore_LJ_v2_alpha,
+                         interpolate_old_and_new_14s=interpolate_old_and_new_14s,
+                         flatten_torsions=flatten_torsions,
                          **kwargs)
 
     # TODO: We need to refactor for the init to use these properties and have an attribute with the indices