CrySPY 0.10.3 or earlier

Installation of CrySPY is very simple. Just download it!


You can put the source code of CrySPY in an arbitrary directory. For example, let us put the source code in ~/CrySPY_root/CrySPY-x.x.x (x.x.x means the version). Use git or download the compressed file.


mkdir ~/CrySPY_root
cd ~/CrySPY_root
git clone CrySPY-x.x.x

zip or tar.gz file

Download the source as a zip or tar.gz file from GitHub release .
Then put the source like ~/CrySPY_root/CrySPY-x.x.x

Directory tree

Directory tree in ~/CrySPY_root/CrySPY-x.x.x/:

├── CrySPY/
│   ├── BO/
│   ├── EA/
│   ├── IO/
│   ├── LAQA/
│   ├── RS/
│   ├──
│   ├── calc_dscrpt/
│   ├── f-fingerprint/
│   ├── find_wy/
│   ├── gen_struc/
│   ├── interface/
│   ├── job/
│   └── start/
│   └──
├── docs/
├── example/
└── utility/

Main script is

Setup (optional)

find_wy (optional)

When you use find_wy, put the executable file of find_wy in ~/CrySPY_root/CrySPY-x.x.x/CrySPY/find_wy/, so that the executable file path is ~/CrySPY_root/CrySPY-x.x.x/CrySPY/find_wy/find_wy.

cd ~/CrySPY_root/CrySPY-x.x.x/CrySPY/find_wy
cp ~/local/find_wy/find_wy .

Compile cal_fingerprint (optional)

When you use Bayesian optimization, compile cal_fingerpirnt program which calculates structure descriptors.

cd ~/CrySPY_root/CrySPY-x.x.x/CrySPY/f-fingerprint
emacs Makefile

Make sure that the executable file of cal_fingerprint exists in ~/CrySPY_root/CrySPY-x.x.x/CrySPY/f-fingerprint/.