Update environment files.

chemle · Aug 18, 2024 · 8be242a · 8be242a
1 parent 143cb72
commit 8be242a
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Showing 4 changed files with 9 additions and 1 deletion.
diff --git a/.github/workflows/main.yaml b/.github/workflows/main.yaml
@@ -55,7 +55,7 @@ jobs:
           miniforge-version: latest
 #
       - name: Install additional test dependencies
-        run: conda install pytest nnpops && pip install mace-torch
+        run: conda install pytest
 #
       - name: Install the package
         run: pip install .

diff --git a/environment.yaml b/environment.yaml
@@ -8,6 +8,7 @@ dependencies:
   - ase
   - deepmd-kit
   - loguru
+  - nnpops
   - pip
   - psutil
   - pygit2
@@ -16,3 +17,5 @@ dependencies:
   - pyyaml
   - torchani
   - xtb-python
+  - pip:
+    - mace-torch
diff --git a/environment_rascal.yaml b/environment_rascal.yaml
@@ -10,6 +10,7 @@ dependencies:
   - deepmd-kit
   - eigen
   - loguru
+  - nnpops
   - pip
   - psutil
   - pygit2
@@ -20,3 +21,4 @@ dependencies:
   - xtb-python
   - pip:
     - git+https://github.com/lab-cosmo/librascal.git
+    - mace-torch
diff --git a/environment_sire.yaml b/environment_sire.yaml
@@ -11,6 +11,7 @@ dependencies:
   - loguru
   - openmm >= 8.1
   - nnpops
+  - pip
   - psutil
   - pygit2
   - pytorch
@@ -19,3 +20,5 @@ dependencies:
   - sire
   - torchani
   - xtb-python
+  - pip:
+    - mace-torch