Setup openmm-rbfe Environment (#2)

* add rbfe to tests

* add new deps + sort them

* set python version to help solver

* use python 3.9 like we do in ci

Author: mikemhenry

.binder/environment.yml

@@ -3,11 +3,34 @@ channels:
   - jaimergp/label/unsupported-cudatoolkit-shim
   - conda-forge
 dependencies:
-  # setup
+  - MDAnalysis
+  - click
+  - coverage
+  - mdtraj
+  - nbval
+  - networkx
+  - nglview
+  - notebook
+  - numpy
+  - openff-forcefields
+  - openff-toolkit
+  - openff-toolkit
+  - openff-toolkit
   - openmm
   - openmmforcefields
-  - openff-toolkit
-  # CI
+  - openmmforcefields
+  - openmmtools
+  - pip
+  - pymbar
+  - python==3.9
+  - pytest
   - pytest
+  - pytest-cov
   - pytest-xdist
-  - nbval
+  - pytest-xdist
+  - rdkit
+  - pip:
+    - git+https://github.com/OpenFreeEnergy/Lomap@2.0.0-rc
+    - plugcli
+    - cyjupyter
+    - git+https://github.com/OpenFreeEnergy/openfe

.github/workflows/CI.yml

@@ -62,4 +62,4 @@ jobs:
 
     - name: Run example notebooks
       run: |
-        python -m pytest -v setup/ --nbval-lax -n auto --dist loadscope
+        python -m pytest -v setup/ openmm-rbfe/ --nbval-lax -n auto --dist loadscope