aiida-qp2

AiiDA plugin for Quantum Package 2.0 (QP2).

This plugin is the modified output of the AiiDA plugin cutter, intended to help developers get started with their AiiDA plugins.

Repository contents

• qp2/: The main source code of the plugin package
  • calculations.py: A new QP2Calculation CalcJob class
  • parsers.py: A new Parser for the QP2Calculation
• docs/: A documentation template. The ReadTheDocs documentation is built and deployed on the gh-pages branch.
• examples/: Examples of how to submit a calculation using this plugin
• LICENSE: License for your plugin
• MANIFEST.in: Configure non-Python files to be included for publication on PyPI
• README.md: This file
• setup.json: Plugin metadata for registration on PyPI and the AiiDA plugin registry (including entry points)
• setup.py: Installation script for pip / PyPI
• .pre-commit-config.yaml: Configuration of pre-commit hooks that sanitize coding style and check for syntax errors. Enable via pip install -e .[pre-commit] && pre-commit install
• .github/: Github Actions configuration
  • ci.yml: runs tests and builds documentation at every new commit
  • publish-on-pypi.yml: automatically deploy git tags to PyPI

Features

• Initialize a wave function file (EZFIO) based on StructureData instance and qp_create_ezfio dictionary. This step can optionally use BasisSet and/or Pseudopotential nodes produced by the aiida-gaussian-datatypes plugin.
• Run calculations (e.g. HF, CIPSI) in a given order according to the qp_commands list. Some pre- or post-processing (e.g. shell scripting) is also possible by providing a list of commands in qp_prepend or qp_append keys of the parameters Dict, respectively.
• Export TREXIO file from the QP-native EZFIO format.

Installation

pip install aiida-qp2
verdi quicksetup  # better to set up a new profile
verdi plugin list aiida.calculations  # should now show your calclulation plugins

Usage

See Demo-aiida-qp.md and .py files in the examples/ directory.

For instance, the example_trexio_from_xyz.py is the 3-step workflow using the plugin.

verdi daemon start     # make sure the daemon is running
cd examples
python example_trexio_from_xyz.py   # prepare and submit the calculation
verdi process list -a  # check record of calculation

1. Create the EZFIO wave function file from the hcn.xyz file using a given basis set.
2. Run SCF calculation using the previously created wave function and parse the output file looking for the Hartree-Fock energy.
3. Export TREXIO wave function file by converting EZFIO format using TREXIO_TEXT back end.

Development

git clone https://github.com/TREX-CoE/aiida-qp2 .
cd aiida-qp2
pip install -e .[pre-commit]  # install extra dependencies
pre-commit install  # install pre-commit hooks

License

MIT

Contact

posenitskiy@irsamc.ups-tlse.fr

scemama@irsamc.ups-tlse.fr