abICS requires Python3 (>=3.7).
The following Python packages are required.
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
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¶
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
Pass the location of the root directory of abICS as an argument of
$ pip3 install ./abICS
pip3 uninstall abicsuninstalls abics from your machine.