Merge pull request #173 from RaulPPelaez/torch2

Updating dependencies

.github/workflows/CI.yml

@@ -21,24 +21,13 @@ jobs:
       - name: Check out
         uses: actions/checkout@v2
 
-      - name: Cache conda packages
-        uses: actions/cache@v1
-        with:
-          path: ~/conda_pkgs_dir
-          key: ${{ runner.os }}-${{ env.CACHE_NUMBER }}-${{ hashFiles('environment.yml') }}
-        env:
-          # Increase this value to reset cache if environment.yml has not changed
-          CACHE_NUMBER: 2
-
       - name: Create a conda environment
         uses: conda-incubator/setup-miniconda@v2
         with:
           activate-environment: torchmd-net
-          channels: conda-forge,defaults # Need for Mamba
           environment-file: environment.yml
-          uses-mamba: true
           miniforge-variant: Mambaforge
-          use-only-tar-bz2: true # IMPORTANT: This needs to be set for caching to work properly!
+          use-mamba: true
 
       - name: Install the package
         run: pip install .

environment.yml

@@ -4,17 +4,17 @@ channels:
 dependencies:
   - h5py
   - matplotlib
-  - nnpops==0.2
+  - nnpops==0.5
   - pip
-  - pytorch==1.11.0
-  - pytorch_cluster==1.5.9
+  - pytorch==2.0.*
+  - pytorch_cluster==1.6.1
   - pytorch_geometric==2.0.3
-  - pytorch_scatter==2.0.8
-  - pytorch_sparse==0.6.10
+  - pytorch_scatter==2.1.1
+  - pytorch_sparse==0.6.17
   - pytorch-lightning==1.6.3
-  - torchmetrics==0.8.2
+  - torchmetrics==0.11.4
   - tqdm
   # Dev tools
   - flake8
   - pytest
-  - psutil
+  - psutil