diff --git a/packages/env.cpu.yml b/packages/env.cpu.yml index 985d8b721..fc8edfe93 100644 --- a/packages/env.cpu.yml +++ b/packages/env.cpu.yml @@ -1,9 +1,11 @@ channels: - pytorch - conda-forge +- dglteam/label/th24_cpu - defaults dependencies: - cpuonly +- dgl - pytorch>=2.4 - ase - e3nn>=0.5 diff --git a/packages/env.gpu.yml b/packages/env.gpu.yml index 50b0c6231..7c6017852 100644 --- a/packages/env.gpu.yml +++ b/packages/env.gpu.yml @@ -2,8 +2,10 @@ channels: - pytorch - nvidia - conda-forge +- dglteam/label/th24_cu121 - defaults dependencies: +- dgl - pytorch-cuda=12.1 - pytorch>=2.4 - ase diff --git a/src/fairchem/core/common/relaxation/ase_utils.py b/src/fairchem/core/common/relaxation/ase_utils.py index ba7e571c1..237f35b59 100644 --- a/src/fairchem/core/common/relaxation/ase_utils.py +++ b/src/fairchem/core/common/relaxation/ase_utils.py @@ -80,7 +80,7 @@ def __init__( max_neighbors: int = 50, cpu: bool = True, seed: int | None = None, - only_output: List[str] | None = None, + only_output: list[str] | None = None, ) -> None: """ OCP-ASE Calculator