CrySPY 1.3.0 or Later

Last updated: July 9, 2026

CrySPY

pip

pip install csp-cryspy

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

which cryspy

From version 1.4.1, several additional subcommand are also installed.

Editable Mode

If you want to modify and use the CrySPY source code, it is convenient to install CrySPY in editable mode using the -e option of pip.

Since the GitHub main branch may contain development code that differs from the official release, download the source archive of the desired release from the release page.

After extracting the archive, run:

pip install -e ./CrySPY-x.x.x

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