aiida-abacus

Try this plugin with a live JupyterLab server with Binder:

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

We recommend using ABACUS LTS (v3.10). This is a long-term supported stable release. The LTS version will only receive essential bug fixes and performance optimization PRs, without introducing code modifications that might affect computational accuracy and precision, nor changes to output formats. Output format changes introduced by the rapidly iterating develop version may not be supported.

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

• Running calculations on a cluster is essentially the same, except that you need to configure the remote computer.

• We provide a simple setup demo remote-slurm-ssh-setup.yml in the examples dir. You can follow the guide in How to set up a computer to configure a computational resource. Please configure prepend_text according to your remote environment if Intel® oneAPI Toolkit is used to build ABACUS.

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