yomichi / abICS

ab-Initio Configuration Sampling tool kit (abICS)

abICS

ab-Initio Configuration Sampling tool kit (abICS) is a Python code (library and application) for Metropolice Monte Carlo.

Requirement

• python3
• numpy
• scipy
• toml (for parsing input files)
• mpi4py (for parallel tempering)
• pymatgen (for parsing vasp I/O)
• qe-tools (for parsing QE I/O)

Get abICS

With Git (recommended)

$ git clone https://github.com/issp-center-dev/abics

Without Git

$ wget https://github.com/issp-center-dev/abics/archive/master.zip
$ unzip master.zip

Install abICS

With pip

Make a wheel file by

$ ./make_wheel.sh

and install this as

$ pip install dist/abics-*.whl

If you want to change the directory where installed, add --user option or --prefix=DIRECTORY option into the above command as

$ pip install --user dist/abics-*.whl

For details, see the manual of pip by pip help install

Without pip

$ export PYTHONPATH=$Path_To_abics:$PYTHONPATH

License

The distribution of the program package and the source codes follow GNU General Public License version 3 (GPL v3).

Official page

Under construction

Author

Shusuke Kasamatsu, Yuichi Motoyama, Kazuyoshi Yoshimi

Manual

English online manual

Japnese online manual