CrySPY 0.10.3 or earlier

Installation of CrySPY is very simple. Just download it!

Download

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.

Git

mkdir ~/CrySPY_root
cd ~/CrySPY_root
git clone https://github.com/Tomoki-YAMASHITA/CrySPY.git 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-x.x.x
├── CHANGELOG.md
├── CrySPY/
│   ├── BO/
│   ├── EA/
│   ├── IO/
│   ├── LAQA/
│   ├── RS/
│   ├── __init__.py
│   ├── calc_dscrpt/
│   ├── f-fingerprint/
│   ├── find_wy/
│   ├── gen_struc/
│   ├── interface/
│   ├── job/
│   └── start/
│   └── utility.py
├── LICENSE
├── README.md
├── cryspy.py
├── docs/
├── example/
└── utility/

Info

Main script is cryspy.py.

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

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