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

3. Install CrySPY

pip3 install csp-cryspy

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/

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/.