aiida-bigdft 0.3.0

Translation layer for AiiDA-PyBigDFT

aiida-bigdft

Translation layer for AiiDA-PyBigDFT

Installation

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

Requirements

• A functioning BigDFT installation
• A copy of bigdft.py (Available in later versions of BigDFT, but also in this repository at bigdft/bigdft.py)

When setting up the BigDFT code, ensure that the executable is set to the bigdft.py script.

It is also important to source the install/bin/bigdftvars.sh script in your prepend.

# aiida code prepend

source ${BIGDFT_BUILD_DIR}/install/bin/bigdftvars.sh

Where BIGDFT_BUILD_DIR is the directory in which BigDFT was built.

Usage

To see how calculations can be submitted, see the examples directory:

verdi daemon start     # make sure the daemon is running
cd examples
verdi run examples/example_01.py        # run test calculation
verdi process list -a  # check record of calculation

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

verdi data bigdft list
verdi data bigdft export <PK>

WorkChains

The included workchains use the namespace format, so inputs should be placed under the bigdft namespace when launching a workchain

License

MIT

Contact

[e-mail]