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.
aiida_qp2/
: The main source code of the plugin packagecalculations.py
: A newQP2Calculation
CalcJob
classparsers.py
: A newParser
for theQP2Calculation
docs/
: A documentation template. The ReadTheDocs documentation is built and deployed on thegh-pages
branch.examples/
: Examples of how to submit a calculation using this pluginLICENSE
: License for your pluginMANIFEST.in
: Configure non-Python files to be included for publication on PyPIREADME.md
: This filesetup.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 viapip install -e .[pre-commit] && pre-commit install
.github/
: Github Actions configurationci.yml
: runs tests and builds documentation at every new commitpublish-on-pypi.yml
: automatically deploy git tags to PyPI
- Initialize a wave function file (EZFIO) based on
StructureData
instance andqp_create_ezfio
dictionary. This step can optionally useBasisSet
and/orPseudopotential
nodes produced by theaiida-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 inqp_prepend
orqp_append
keys of theparameters
Dict, respectively. - Export TREXIO file from the QP-native EZFIO format.
pip install aiida-qp2
verdi quicksetup # better to set up a new profile
verdi plugin list aiida.calculations # should now show your calclulation plugins
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
- Create the EZFIO wave function file from the
hcn.xyz
file using a given basis set. - Run SCF calculation using the previously created wave function and parse the output file looking for the Hartree-Fock energy.
- Export TREXIO wave function file by converting EZFIO format using
TREXIO_TEXT
back end.
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
MIT