Test perses with new versions of core deps

.github/workflows/CI.yaml

@@ -26,11 +26,11 @@ jobs:
     strategy:
       fail-fast: false
       matrix:
-        python-version: [3.9, "3.10"]
-        openmm: ["8.0", "7.7"]
-        include:
-          - openmm: "dev"
-            python-version: "3.10"
+        python-version: ["3.9", "3.10", "3.11", "3.12"]
+        openmm: ["8.0", "8.1.2"]
+        exclude:
+          - python-version: "3.12"
+            openmm: "8.0"
 
     env:
       OPENMM: ${{ matrix.openmm }}
@@ -46,30 +46,12 @@ jobs:
           df -h
           ulimit -a
 
-      - name: Setup micromamba dev
-        if: ${{ matrix.openmm == 'dev' }}
-        uses: mamba-org/provision-with-micromamba@main
-        with:
-          environment-file: devtools/conda-envs/test_env.yaml
-          environment-name: test
-          channels: jaimergp/label/unsupported-cudatoolkit-shim,conda-forge/label/openmm_dev,conda-forge,openeye
-          channel-priority: flexible
-          cache-env: true
-          cache-downloads: true
-          extra-specs: |
-            python==${{ matrix.python-version }}
-            openmmtools==0.23.0
-            openmm==8.0.0dev3
-
       - name: Setup micromamba
-        if: ${{ matrix.openmm != 'dev' }}
-        uses: mamba-org/provision-with-micromamba@main
+        uses: mamba-org/setup-micromamba@v2
         with:
           environment-file: devtools/conda-envs/test_env.yaml
           environment-name: test
-          cache-env: true
-          cache-downloads: true
-          extra-specs: |
+          create-args: >-
             python==${{ matrix.python-version }}
             openmm==${{ matrix.openmm }}
 

devtools/conda-envs/test_env.yaml

@@ -3,7 +3,7 @@ channels:
   - conda-forge
   - openeye
 dependencies:
-  - ambertools <23
+  - ambertools
   - arsenic
   - autograd
   - click
@@ -20,6 +20,7 @@ dependencies:
   - mdtraj
   - netcdf4
   - networkx >=2.0
+  - nose
   - numba >=0.55.2
   - numexpr
   - numpy >=1.14

readthedocs.yml

@@ -2,6 +2,10 @@
 
 version: 2
 
+sphinx:
+  # Path to your Sphinx configuration file.
+  configuration: docs/conf.py
+
 build:
   os: "ubuntu-20.04"
   tools: