aiida-abacus

This is the AiiDA plugin for ABACUS.

Installation

Install from source:

git clone https://github.com/MCresearch/aiida-abacus.git
cd aiida-abacus
pip install .
# or pip install -e .
# if you want to make a change to the plugin

Pseudopotentials

We use the aiida-pseudo plugin to install and manage pseudopotentials. It is easy to install pseudopotentials by aiida-pseudo CLI:

aiida-pseudo install pseudo-dojo -f upf -v 0.4 -x PBE -r SR -p standard 

and load the pseudopotential family installed by calling load_group in the launch script.

pseudo_family = load_group('PseudoDojo/0.4/PBE/SR/standard/upf')

Documentation

• Quick start

See the examples directory to learn about how to run this plugin with scripts.

• Get started with AiiDA.

• Documentation for ABACUS.

Usage

Here goes a quick demo of how to submit a calculation using this plugin:

verdi daemon start     # make sure the daemon is running
cd examples
verdi run launch.py        # run example calculation
verdi process list -a  # check record of calculation

The plugin also includes verdi commands to inspect its data types:

verdi data abacus list
verdi data abacus export <PK>

Development

git clone https://github.com/MCresearch/aiida-abacus .
cd aiida-abacus
pip install --upgrade pip
pip install -e .[pre-commit,testing]  # install extra dependencies
pre-commit install  # install pre-commit hooks
pytest -v  # discover and run all tests

Developer guide is still under construction.

Repository contents

• src/aiida_abacus: Main source code of aiida-abacus plugin
  • calculations.py: The AbacusCalculation calcjob class.
  • parsers.py: The abacus.abacus default parser for AbacusCalculation.
• examples/: Example of how to submit a calculation using this plugin via a script.

• tests/: Basic tests supported by pytest. Install by pip install -e .[testing] and run pytest.

License

MIT