{ "info": { "author": "Neil Raymond", "author_email": "neil.raymond@uwaterloo.ca", "bugtrack_url": null, "classifiers": [ "Development Status :: 3 - Alpha", "Intended Audience :: Science/Research", "License :: OSI Approved :: MIT License", "Programming Language :: Python :: 3.6", "Programming Language :: Python :: 3.7", "Topic :: Scientific/Engineering :: Chemistry" ], "description": "Pibronic\n========\n\n|PyPI| |Travis| |Coverage Status| |arXiv Link| |DOI Link| ----\n\nA python package that handles the creation of vibronic models using\nACESII and VIBRON as well as the calculation of thermodynamic properties\nusing those vibronic models.\n\nThe package provides an implementation of a PIMC method that calculates\nthermodynamic properties of quantum mechanical systems described by\nvibronic models (Hamiltonians in the diabatic representation).\n\nIt includes scripts to generate vibronic models using the computational\npackages ACESII and VIBRON.\n\nAdditional scripts are provided for: - submitting and managing jobs in a\nserver environment running SLURM. - collating and processing output from\nthe PIMC calculations - plotting the processed data\n\n--------------\n\nCurrently undergoing refactoring, specifically file I/O and\nfileStructure Ancillary code will be uploading in the near future The\nmain PIMC simulation code is provided in minimal.py\n\nIn Progress: - plotting code and analysis code - increasing coverage of\ntests - third pass on posprocessing - inject file\\_name and\nfile\\_structure into older modules\n\nTo do list: - refresh jackknife - refresh server code - write basic\ntests of server code - Create discrete numerical test case to verify\njackknife output - prune vibronic\\_model\\_io - integrate FileStructure\nwith electronic\\_structure - clean up server job submission scripts\n\nLong term goals: - clean up jackknife - provide model systems - generate\ntest date for fixed rng seeds - appveyor?\n\n+----------+\n| Thanks |\n+----------+\n\nThis 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