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Translation layer for AiiDA-PyBigDFT

Project description


Translation layer for AiiDA-PyBigDFT


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


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

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

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

# aiida code prepend

source ${BIGDFT_BUILD_DIR}/install/bin/

Where BIGDFT_BUILD_DIR is the directory in which BigDFT was built.


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/        # 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>


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




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