CrySPY 1.0.0 or later

CrySPY

pip

CrySPY 1.0.0 or later can be installed by pip.

pip install csp-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

cal_fingerprint (optional)

cal_fingerprint is a program to calculate structure descriptors and is required if algo is BO. From CrySPY 1.0.0, the cal_fingerprint program is included in CrySPY utility. See Instllation/CrySPY_utility/Compile cal_fingerprint for compilation.

Put the executable file of cal_fingerprint in your PATH. Or, specify the path of the executable file in cryspy.in as follows:

[BO]
fppath = /xxx/xxx/xxx/cal_fingerprint

Arm64 on MacOS (without Rosseta 2)

  1. Install miniforge3 (We do not know how to install pyshtools with homebrew python.)
  2. Install pymatgen, pyshtools by conda (recent versions of pyshtools are available in conda-forge)
conda install pymatgen
conda install pyshtools
  1. Install CrySPY
pip3 install csp-cryspy