From cfb112856019e84bb83144d6677ac0ccd9f9d11e Mon Sep 17 00:00:00 2001 From: Pierre Luc Carrier Date: Tue, 8 Aug 2023 13:44:44 -0400 Subject: [PATCH] Add rdkit to CI requirements --- setup/continuous_integration.sh | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/setup/continuous_integration.sh b/setup/continuous_integration.sh index 51a3b1153..7d7b65dcf 100644 --- a/setup/continuous_integration.sh +++ b/setup/continuous_integration.sh @@ -7,6 +7,6 @@ python -m pip install torch-scatter torch-geometric -f https://data.pyg.org/whl/ # Requirements to run python -m pip install numpy pandas hydra-core tqdm torchtyping scikit-learn # Conditional requirements to run -python -m pip install wandb matplotlib plotly pymatgen pyxtal torchani +python -m pip install wandb matplotlib plotly pymatgen pyxtal torchani rdkit # Test and code formatting packages python -m pip install black isort pytest pytest-repeat \ No newline at end of file