Merge pull request #126 from cbc-univie/drude_dev

handling of drude force field

.gitattributes

@@ -1,3 +1,4 @@
 # Apply override to all files in the directory (source: https://github.com/github/linguist/blob/master/docs/overrides.md)
 data/** linguist-vendored
 transformato/toppar/** linguist-vendored
+transformato/_version.py export-subst

.github/workflows/CI.yaml

@@ -6,12 +6,10 @@ on:
   # Both are tracked here to keep legacy and new codes working
   push:
     branches:
-      - "master"
-      - "main"
+      - '**'
   pull_request:
     branches:
-      - "master"
-      - "main"
+      - '**'
   schedule:
     # Nightly tests run on master by default:
     #   Scheduled workflows run on the latest commit on the default or base branch.

devtools/conda-envs/fep_env.yaml

@@ -8,7 +8,7 @@ dependencies:
   - openmmtools
   - numpy
   - ipython
-  - pymbar
+  - pymbar=3
   - rdkit
   - parmed
   - pyyaml

transformato/.vscode/settings.json

@@ -0,0 +1,7 @@
+{
+    "python.testing.pytestArgs": [
+        "."
+    ],
+    "python.testing.unittestEnabled": false,
+    "python.testing.pytestEnabled": true
+}