semvec/pypi-packages huggingface dataset:
pibronic 0.3
Quantum Mechanical Computational Package
License: MIT
Requires Python: ~=3.5
Keywords: path_integral_monte_carlo quantum_mechanics chemistry vibronic

Pibronic
========

|PyPI| |Travis| |Coverage Status| |arXiv Link| |DOI Link| ----

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 <https://github.com/0>`__

.. |PyPI| image:: https://img.shields.io/pypi/v/pibronic.svg
   :target: https://pypi.org/project/pibronic/
.. |Travis| image:: https://img.shields.io/travis/ngraymon/Pibronic.svg
   :target: https://travis-ci.org/ngraymon/Pibronic
.. |Coverage Status| image:: https://codecov.io/gh/ngraymon/Pibronic/branch/master/graph/badge.svg
   :target: https://codecov.io/gh/ngraymon/Pibronic
.. |arXiv Link| image:: https://img.shields.io/badge/arXiv%3A-1805.05971-blue.svg
   :target: https://arxiv.org/abs/1805.05971
.. |DOI Link| image:: https://img.shields.io/badge/DOI-10.1063%2F1.5025058-blue.svg
   :target: https://aip.scitation.org/doi/10.1063/1.5025058