2.1. Download

The source codes of abICS can be obtained from GitHub page .

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

2.2. Prerequisites

  • 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)

To use VASP as a solver, a patch must be applied to use MPI_COMM_SPAWN. If you wish to use it, please contact us (the e-mail address is written in Contacts ).

2.3. Directory structure

The directory structure of abICS is given as follows:

.
|-- COPYING
|-- README.md
|-- abics/
|   |-- __init__.py
|   |-- applications/
|   |-- mc.py
|   |-- mc_mpi.py
|   |-- scripts/
|   `-- util.py
|-- docs/
|   `-- sphinx/
|-- examples/
|   |-- expert/
|   `-- standard/
|-- make_wheel.sh
|-- setup.cfg
`-- setup.py

examples/standard contains samples that can be run by simple files. examples/expert contains examples by using python module.

A set of python modules are located in the py_mc directory.

2.4. Install

  1. Make wheel file by typing following command:

$ ./make_wheel.sh

  1. Install using the created file as follows:

$ pip install dist/abics-*.whl

If you want to change the install directory, use --user option or --prefix = DIRECTORY ( DIRECTORY is the path to the directory where you want to install) option. In the following, the case for using --user option is shown:

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