2.1. Prerequisites

abICS requires Python3 (>=3.7).

The following Python packages are required.

  • numpy

  • scipy

  • toml

  • mpi4py

  • pymatgen (>=2019.12.3)

  • qe-tools

These are installed automatically but mpi4py and pymatgen need extra software-packages before installing them.

  • mpi4py needs one of the MPI implementations, e.g., Open MPI.

  • pymatgen needs Cython:

    $ pip3 install cython

2.2. Install from PyPI

Since abICS is registered in PyPI users can install abICS easily:

$ pip3 install abics

If you want to install abICS locally because, for example, you have no permission to write files, the following command:

$ pip3 install --user abics

installs abICS below a directory ~/.local . If you want to install abICS into another directory, use the --prefix=DIRECTORY option (DIRECTORY is the path to the directory where abICS will be installed) .

2.3. Install from source

2.3.1. Download

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

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

2.3.2. Directory structure

The directory structure of abICS is given as follows:

.
|-- COPYING
|-- README.md
|-- abics/
|   |-- __init__.py
|   |-- applications/
|   |-- exception.py
|   |-- mc.py
|   |-- mc_mpi.py
|   |-- replica_params.py
|   |-- scripts/
|   |-- util.py
|-- docs/
|   |-- sphinx/
|-- examples/
|-- pyproject.toml
|-- test/
|-- tests/

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

2.3.3. Install

  • Pass the location of the root directory of abICS as an argument of pip3 install :

    $ pip3 install ./abICS

2.4. Uninstall

  • pip3 uninstall abics uninstalls abics from your machine.