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 https://github.com/Tomoki-YAMASHITA/CrySPY.git CrySPY-x.x.x
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 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/
Main script is cryspy.py
.
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 .
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/
.