From 016b62d2afb81084e4d37cadcd431569b7944218 Mon Sep 17 00:00:00 2001 From: GreatRSingh Date: Wed, 22 May 2024 18:50:25 +0530 Subject: [PATCH] shift from common to torch env --- requirements/env_common.yml | 1 - requirements/env_common_3_8.yml | 1 - requirements/torch/env_torch.cpu.yml | 1 + requirements/torch/env_torch.gpu.yml | 1 + requirements/torch/env_torch.mac.cpu.yml | 1 + 5 files changed, 3 insertions(+), 2 deletions(-) diff --git a/requirements/env_common.yml b/requirements/env_common.yml index ebc734eb0d..5c99272e0f 100644 --- a/requirements/env_common.yml +++ b/requirements/env_common.yml @@ -27,4 +27,3 @@ dependencies: - xgboost - gensim # used by mol2vec - tensorboard - - basis-set-exchange diff --git a/requirements/env_common_3_8.yml b/requirements/env_common_3_8.yml index 77dbc45021..26eb2d3ea8 100644 --- a/requirements/env_common_3_8.yml +++ b/requirements/env_common_3_8.yml @@ -27,4 +27,3 @@ dependencies: - xgboost - gensim # used by mol2vec - tensorboard - - basis-set-exchange diff --git a/requirements/torch/env_torch.cpu.yml b/requirements/torch/env_torch.cpu.yml index ba0919c00e..6ab9aa8b2e 100644 --- a/requirements/torch/env_torch.cpu.yml +++ b/requirements/torch/env_torch.cpu.yml @@ -13,3 +13,4 @@ dependencies: - -f https://data.pyg.org/whl/torch-2.2.1+cpu.html - torch-cluster - git+https://github.com/diffqc/dqclibs.git + - basis-set-exchange diff --git a/requirements/torch/env_torch.gpu.yml b/requirements/torch/env_torch.gpu.yml index 32ce4334a9..3edb0bc44f 100644 --- a/requirements/torch/env_torch.gpu.yml +++ b/requirements/torch/env_torch.gpu.yml @@ -11,3 +11,4 @@ dependencies: - -f https://data.pyg.org/whl/torch-2.2.1+cu118.html - torch-cluster - git+https://github.com/diffqc/dqclibs.git + - basis-set-exchange diff --git a/requirements/torch/env_torch.mac.cpu.yml b/requirements/torch/env_torch.mac.cpu.yml index 6260326765..2ce48539d7 100644 --- a/requirements/torch/env_torch.mac.cpu.yml +++ b/requirements/torch/env_torch.mac.cpu.yml @@ -11,3 +11,4 @@ dependencies: - pydantic - torch-cluster - git+https://github.com/diffqc/dqclibs.git + - basis-set-exchange