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
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.
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>
The included workchains use the namespace format, so inputs should be placed under the
bigdft namespace when launching a workchain
MIT
FAQs
Translation layer for AiiDA-PyBigDFT
We found that aiida-bigdft demonstrated a healthy version release cadence and project activity because the last version was released less than a year ago. It has 2 open source maintainers collaborating on the project.
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