Merge branch 'master' of github.com:openmm/openmm

.github/workflows/CI.yml

@@ -121,8 +121,8 @@ jobs:
               -DOPENMM_BUILD_OPENCL_LIB=OFF \
               -DOPENMM_BUILD_OPENCL_TESTS=OFF \
 
-          - name: Linux CPU Python 3.10
-            python-version: "3.10"
+          - name: Linux CPU Python 3.11
+            python-version: "3.11"
             os: ubuntu-latest
             OPENCL: false
             cuda-version: ""
@@ -139,8 +139,8 @@ jobs:
               -DOPENMM_BUILD_OPENCL_LIB=OFF \
               -DOPENMM_BUILD_OPENCL_TESTS=OFF \
 
-          - name: MacOS Intel CPU/OpenCL Python 3.10
-            python-version: "3.10"
+          - name: MacOS Intel CPU/OpenCL Python 3.11
+            python-version: "3.11"
             os: macos-latest
             OPENCL: false
             cuda-version: ""
@@ -148,8 +148,8 @@ jobs:
               -DOPENMM_BUILD_OPENCL_LIB=ON \
               -DOPENMM_BUILD_OPENCL_TESTS=OFF \
 
-          - name: MacOS M1 CPU arm64 Python 3.10
-            python-version: "3.10"
+          - name: MacOS M1 CPU arm64 Python 3.11
+            python-version: "3.11"
             os: M1-arm64
             OPENCL: false
             cuda-version: ""
@@ -322,8 +322,8 @@ jobs:
       fail-fast: false
       matrix:
         include:
-          - name: Windows CUDA 11.2 Python 3.10
-            python-version: "3.10"
+          - name: Windows CUDA 11.2 Python 3.11
+            python-version: "3.11"
             cuda-version: "11.2"
             CMAKE_FLAGS: |
               -DCUDA_TOOLKIT_ROOT_DIR="%CUDA_TOOLKIT_ROOT_DIR%" ^
@@ -458,19 +458,19 @@ jobs:
       fail-fast: false
       matrix:
         include:
-          - name: PowerPC CPU/CUDA 10.2 Python 3.10 with condaforge compilers
+          - name: PowerPC CPU/CUDA 10.2 Python 3.11 with condaforge compilers
             docker-image: quay.io/condaforge/linux-anvil-ppc64le-cuda:10.2
-            python-version: "3.10"
+            python-version: "3.11"
             compilers: compilers
 
-          - name: PowerPC CPU Python 3.10 devtoolset-7 compilers
+          - name: PowerPC CPU Python 3.11 devtoolset-7 compilers
             docker-image: quay.io/condaforge/linux-anvil-ppc64le
-            python-version: "3.10"
+            python-version: "3.11"
             compilers: devtoolset-7
 
-          - name: ARM CPU Python 3.10 with condaforge compilers
+          - name: ARM CPU Python 3.11 with condaforge compilers
             docker-image: quay.io/condaforge/linux-anvil-aarch64
-            python-version: "3.10"
+            python-version: "3.11"
             compilers: compilers
 
 

CONTRIBUTING.md

@@ -24,4 +24,4 @@ The core developers will review the pull request and may suggest changes.  Simpl
 changes to the branch that is being pulled from, and they will automatically be added to the
 pull request.  In addition, the full test suite is automatically run on every pull request,
 and rerun every time a change is added.  Once the tests are passing and everyone is satisfied
-with the code, the pull request will be merged.  Congratulations on a succesful contribution!
\ No newline at end of file
+with the code, the pull request will be merged.  Congratulations on a successful contribution!

devtools/hosted-envs/openmm-8-beta-linux.yaml

-name: openmm-8-beta
+name: openmm-8-beta-linux
 
 channels:
   - conda-forge/label/openmm_rc
@@ -7,6 +7,8 @@ channels:
 
 dependencies:
   - openmm==8.0.0beta
-  - openmm-ml
-  - openmm-torch
-  - nnpops
+  - openmm-ml==1.0beta
+  - openmm-torch==1.0beta
+  - nnpops==0.2
+  - torchani==2.2.2
+  - pytest
\ No newline at end of file

devtools/hosted-envs/openmm-8-beta-mac.yaml

-name: openmm-8-beta
+name: openmm-8-beta-mac
 
 channels:
   - conda-forge/label/openmm_rc
@@ -7,5 +7,7 @@ channels:
 
 dependencies:
   - openmm==8.0.0beta
-  - openmm-ml
-  - openmm-torch
+  - openmm-ml==1.0beta
+  - openmm-torch==1.0beta
+  - torchani==2.2.2
+  - pytest