Clean up dependiences

Author: Raimondas Galvelis

.github/workflows/test.yml

@@ -39,7 +39,8 @@ jobs:
         key:
           ${{ runner.os }}-conda-${{ env.CACHE_NUMBER }}-${{ hashFiles('environment.yml') }}
 
-    - uses: conda-incubator/setup-miniconda@v2
+    - name: Create a conda environment
+      uses: conda-incubator/setup-miniconda@v2
       with:
         activate-environment: torchmd-net
         channels: acellera,conda-forge,defaults
@@ -50,12 +51,11 @@ jobs:
         use-only-tar-bz2: true # IMPORTANT: This needs to be set for caching to work properly!
         auto-activate-base: false
 
-    - run: which pip
+    - name: Install the package
+      run: pip install .
 
-    - name: Install pip dependencies
-      run: |
-        pip install flake8 pytest
-        pip install .
+    - name: List the conda environment
+      run: conda list
 
     - name: Lint with flake8
       run: |
@@ -66,4 +66,4 @@ jobs:
 
     - name: Run tests
       run: |
-        pytest
+        pytest

environment.yml

@@ -3,15 +3,20 @@ channels:
   - raimis
   - conda-forge
 dependencies:
+  - ase
+  - h5py
   - matplotlib
   - pip
   - python
-  - pytorch
+  - pytorch==1.10.0
   # The official PyTorch Geometric package is not compatible with conda-forge,
   # while the package on conda-forge is broken
   # (https://github.com/pyg-team/pytorch_geometric/issues/3660).
   # Until a better solution is found a have custom package to plug the gap.
   - raimis::pytorch-geometric==2.0.2
   - pytorch-lightning==1.5.8
-  - h5py
-  - tqdm
+  - setuptools==59.5.0 # Pin due to https://github.com/pytorch/pytorch/pull/69904
+  - tqdm
+  # Dev tools
+  - flake8
+  - pytest

requirements.txt

@@ -1,5 +0,0 @@
-pytorch-lightning==1.3.8
-matplotlib
-scipy
-h5py
-ase