diff --git a/mila/setup/setupenv_full_py3.10_cu11.8_torch2.0.1.sh b/mila/setup/setupenv_full_py3.10_cu11.8_torch2.0.1.sh
index e37d76899..406b57979 100644
--- a/mila/setup/setupenv_full_py3.10_cu11.8_torch2.0.1.sh
+++ b/mila/setup/setupenv_full_py3.10_cu11.8_torch2.0.1.sh
@@ -33,6 +33,7 @@ python -m pip install numpy pandas scikit-learn hydra-core tqdm torchtyping matp
 # wandb: for logging onto WandB
 python -m pip install wandb
 # pymatgen, pyxtal: for the crystal environments
+python -m pip install pyshtools==4.10.3
 python -m pip install pymatgen==2023.12.18 pyxtal==0.6.1
 # dave proxy: consider updating the version
 python -m pip install git+https://github.com/sh-divya/ActiveLearningMaterials.git@0.3.4