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
Info
cal_fingerprint program and COMBO are obsolete.
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