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        "author": "The QCArchive Development Team",
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        "description": "# QCElemental\n\n[![Build Status](https://github.com/MolSSI/QCElemental/workflows/CI/badge.svg?branch=master)](https://github.com/MolSSI/QCElemental/actions?query=workflow%3ACI)\n[![codecov](https://img.shields.io/codecov/c/github/MolSSI/QCElemental.svg?logo=Codecov&logoColor=white)](https://codecov.io/gh/MolSSI/QCElemental)\n[![Language grade: Python](https://img.shields.io/lgtm/grade/python/g/MolSSI/QCElemental.svg?logo=lgtm&logoWidth=18)](https://lgtm.com/projects/g/MolSSI/QCElemental/context:python)\n[![Documentation Status](https://readthedocs.org/projects/qcelemental/badge/?version=latest)](https://qcelemental.readthedocs.io/en/latest/?badge=latest)\n[![Chat on Slack](https://img.shields.io/badge/chat-on_slack-green.svg?longCache=true&style=flat&logo=slack)](https://join.slack.com/t/qcarchive/shared_invite/enQtNDIzNTQ2OTExODk0LTE3MWI0YzBjNzVhNzczNDM0ZTA5MmQ1ODcxYTc0YTA1ZDQ2MTk1NDhlMjhjMmQ0YWYwOGMzYzJkZTM2NDlmOGM)\n![python](https://img.shields.io/badge/python-3.6+-blue.svg)\n\nQCElemental is a resource module for quantum chemistry containing physical\nconstants and periodic table data from NIST and molecule handlers.\n\nPeriodic Table and Physical Constants data are pulled from NIST srd144 and\nsrd121, respectively ([details](raw_data/README.md)) in a renewable manner\n(class around NIST-published JSON file).\n\nThis project also contains a generator, validator, and translator for [Molecule\nQCSchema](https://molssi-qc-schema.readthedocs.io/en/latest/auto_topology.html).\n\n### Periodic Table\n\nA variety of periodic table quantities are available using virtually any alias:\n\n```python\n>>> import qcelemental as qcel\n>>> qcel.periodictable.to_E('KRYPTON')\n'Kr'\n>>> qcel.periodictable.to_element(36)\n'Krypton'\n>>> qcel.periodictable.to_Z('kr84')\n36\n>>> qcel.periodictable.to_A('Kr')\n84\n>>> qcel.periodictable.to_A('D')\n2\n>>> qcel.periodictable.to_mass('kr', return_decimal=True)\nDecimal('83.9114977282')\n>>> qcel.periodictable.to_mass('kr84')\n83.9114977282\n>>> qcel.periodictable.to_mass('Kr86')\n85.9106106269\n```\n\n### Physical Constants\n\nPhysical constants can be acquired directly from the [NIST CODATA](https://physics.nist.gov/cuu/Constants/Table/allascii.txt):\n\n```python\n>>> import qcelemental as qcel\n>>> qcel.constants.Hartree_energy_in_eV\n27.21138602\n>>> qcel.constants.get('hartree ENERGY in ev')\n27.21138602\n>>> pc = qcel.constants.get('hartree ENERGY in ev', return_tuple=True)\n>>> pc.label\n'Hartree energy in eV'\n>>> pc.data\nDecimal('27.21138602')\n>>> pc.units\n'eV'\n>>> pc.comment\n'uncertainty=0.000 000 17'\n```\n\nAlternatively, with the use of the [Pint unit conversion package](https://pint.readthedocs.io/en/latest/), arbitrary\nconversion factors can be obtained:\n\n```python\n>>> qcel.constants.conversion_factor(\"bohr\", \"miles\")\n3.2881547429884475e-14\n```\n\n### Covalent Radii\n\nCovalent radii are accessible for most of the periodic table from [Alvarez, Dalton Transactions (2008) doi:10.1039/b801115j](https://doi.org/10.1039/b801115j) ([details](qcelemental/data/alvarez_2008_covalent_radii.py.py)).\n```python\n>>> import qcelemental as qcel\n>>> qcel.covalentradii.get('I')\n2.626719314386381\n>>> qcel.covalentradii.get('I', units='angstrom')\n1.39\n>>> qcel.covalentradii.get(116)\nTraceback (most recent call last):\n...\nqcelemental.exceptions.DataUnavailableError: ('covalent radius', 'Lv')\n>>> qcel.covalentradii.get(116, missing=4.0)\n4.0\n>>> qcel.covalentradii.get('iodine', return_tuple=True).dict()\n{'numeric': True, 'label': 'I', 'units': 'angstrom', 'data': Decimal('1.39'), 'comment': 'e.s.d.=3 n=451', 'doi': 'DOI: 10.1039/b801115j'}\n```\n\n### van der Waals Radii\n\nVan der Waals radii are accessible for tmost of the periodic table from [Mantina, J. Phys. Chem. A (2009) doi: 10.1021/jp8111556](https://pubs.acs.org/doi/10.1021/jp8111556) ([details](qcelemental/data/mantina_2009_vanderwaals_radii.py)).\n```python\n>>> import qcelemental as qcel\n>>> qcel.vdwradii.get('I')\n3.7416577284064996\n>>> qcel.vdwradii.get('I', units='angstrom')\n1.98\n>>> qcel.vdwradii.get(116)\nTraceback (most recent call last):\n...\nqcelemental.exceptions.DataUnavailableError: ('vanderwaals radius', 'Lv')\n>>> qcel.vdwradii.get('iodine', return_tuple=True).dict()\n{'numeric': True, 'label': 'I', 'units': 'angstrom', 'data': Decimal('1.98'), 'doi': 'DOI: 10.1021/jp8111556'}\n```\n\n\n",
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