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.