CrySPY utility (optional)

Setting up Python environment in your local PC is useful to analyze CrySPY results. Utility tools (jupyter notebook and python scripts) are available for analysis and visualization. Input examples are also included in CrySPY utility.

You need several Python libraries such as

• jupyter
• NumPy
• pandas
• matplotlib
• pymatgen

Download CrySPY utility

Git

$ git clone https://github.com/Tomoki-YAMASHITA/CrySPY_utility.git

zip

Go to CrySPY utility and click green Code button, then choose Download ZIP.

Compile cal_fingerprint

When you use Bayesian optimization, compile cal_fingerpirnt program which calculates structure descriptors. A Fortran compiler is needed. Install in the environment where CrySPY is used, such as a workstations and supercomputers.

cd CrySPY_utility/f-fingerprint
emacs Makefile
make

See also Instllation/CrySPY.