pibronic 0.3
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Description:
pibronic 0.3
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A python package that handles the creation of vibronic models using
ACESII and VIBRON as well as the calculation of thermodynamic properties
using those vibronic models.
The package provides an implementation of a PIMC method that calculates
thermodynamic properties of quantum mechanical systems described by
vibronic models (Hamiltonians in the diabatic representation).
It includes scripts to generate vibronic models using the computational
packages ACESII and VIBRON.
Additional scripts are provided for: - submitting and managing jobs in a
server environment running SLURM. - collating and processing output from
the PIMC calculations - plotting the processed data
Currently undergoing refactoring, specifically file I/O and
fileStructure Ancillary code will be uploading in the near future The
main PIMC simulation code is provided in minimal.py
In Progress: - plotting code and analysis code - increasing coverage of
tests - third pass on posprocessing - inject file_name and
file_structure into older modules
To do list: - refresh jackknife - refresh server code - write basic
tests of server code - Create discrete numerical test case to verify
jackknife output - prune vibronic_model_io - integrate FileStructure
with electronic_structure - clean up server job submission scripts
Long term goals: - clean up jackknife - provide model systems - generate
test date for fixed rng seeds - appveyor?
Thanks
This package wouldn’t have been possible without the help of Dmitri
Iouchtchenko
License:
For personal and professional use. You cannot resell or redistribute these repositories in their original state.
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