CrySPY 1.3.0 or later

CrySPY

pip

pip install csp-cryspy

Please note that the name is csp-cryspy on PyPI, not cryspy. The executable script, cryspy, is automatically installed in your PATH. You can check by

which cryspy

Editable mode

If you want to change the source code of CrySPY, you can use pip’s editable mode (-e option).

git clone https://github.com/Tomoki-YAMASHITA/CrySPY.git
pip install -e ./CrySPY

Instead of git clone, you can download the compressed file from the release page

PHYSBO and DScribe (optional)

If you use Bayesian optimization, PHYSBO and DScribe are required.

pip install physbo dscribe

mpi4py (optional)

When performing random structure generation with MPI parallelization, mpi4py is required.

pip install mpi4py

Jupyter and nglview (optional)

For analysis on a local PC or in interactive mode, Jupyter is required. If you want to visualize crystal structures using nglview in interactive mode, install nglview by pip.

pip install nglview