diff --git a/.github/workflows/main.yaml b/.github/workflows/main.yaml index 77966cd..a8bf810 100644 --- 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 index 212cd6e..4098e39 100644 --- 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 index a8aedc2..dc2bac3 100644 --- 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 index 7cb00da..2dbc2dc 100644 --- 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