abics 1.0.0

ab-Initio Configuration Sampling tool kit

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

## Requirement

• python3 (>=3.6)

• numpy

• scipy

• toml (for parsing input files)

• mpi4py (for parallel tempering) - This requires one of the MPI implementation

• pymatgen (>=2019.12.3) (for using Structure as a configuration) - This requires Cython

• qe-tools (for parsing QE I/O)

## Install abICS

Pymatgen requires Cython but Cython will not be installed automatically, please make sure that this is installed,

` bash $ pip3 install Cython `

mpi4py requires one of the MPI implementations such as OpenMPI, please make sure that this is also installed. In the case of using homebrew on macOS, for example,

` bash $ brew install open-mpi `

After installing Cython and MPI,

` bash $ pip3 install abics `

will install abICS and dependencies.

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

` bash $ pip3 install --user abics `

For details of pip , see the manual of pip by pip3 help install

If you want to install abICS from source, see [wiki page](https://github.com/issp-center-dev/abICS/wiki/Install)

## License

The distribution of the program package and the source codes follow GNU General Public License version 3 ([GPL v3](http://www.gnu.org/licenses/gpl-3.0.en.html)).

## Official page

Under construction

## Author

Shusuke Kasamatsu, Yuichi Motoyama, Kazuyoshi Yoshimi

## Manual

[English online manual](https://issp-center-dev.github.io/abICS/docs/sphinx/en/build/html/index.html)

[Japnese online manual](https://issp-center-dev.github.io/abICS/docs/sphinx/ja/build/html/index.html)