Metadata-Version: 2.1
Name: qcelemental
Version: 0.17.0
Summary: Essentials for Quantum Chemistry.
Home-page: https://github.com/MolSSI/QCElemental
Author: The QCArchive Development Team
Author-email: qcarchive@molssi.org
License: BSD-3C
Description: # QCElemental
        
        [![Build Status](https://github.com/MolSSI/QCElemental/workflows/CI/badge.svg?branch=master)](https://github.com/MolSSI/QCElemental/actions?query=workflow%3ACI)
        [![codecov](https://img.shields.io/codecov/c/github/MolSSI/QCElemental.svg?logo=Codecov&logoColor=white)](https://codecov.io/gh/MolSSI/QCElemental)
        [![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)
        [![Documentation Status](https://readthedocs.org/projects/qcelemental/badge/?version=latest)](https://qcelemental.readthedocs.io/en/latest/?badge=latest)
        [![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)
        ![python](https://img.shields.io/badge/python-3.6+-blue.svg)
        
        QCElemental is a resource module for quantum chemistry containing physical
        constants and periodic table data from NIST and molecule handlers.
        
        Periodic Table and Physical Constants data are pulled from NIST srd144 and
        srd121, respectively ([details](raw_data/README.md)) in a renewable manner
        (class around NIST-published JSON file).
        
        This project also contains a generator, validator, and translator for [Molecule
        QCSchema](https://molssi-qc-schema.readthedocs.io/en/latest/auto_topology.html).
        
        ### Periodic Table
        
        A variety of periodic table quantities are available using virtually any alias:
        
        ```python
        >>> import qcelemental as qcel
        >>> qcel.periodictable.to_E('KRYPTON')
        'Kr'
        >>> qcel.periodictable.to_element(36)
        'Krypton'
        >>> qcel.periodictable.to_Z('kr84')
        36
        >>> qcel.periodictable.to_A('Kr')
        84
        >>> qcel.periodictable.to_A('D')
        2
        >>> qcel.periodictable.to_mass('kr', return_decimal=True)
        Decimal('83.9114977282')
        >>> qcel.periodictable.to_mass('kr84')
        83.9114977282
        >>> qcel.periodictable.to_mass('Kr86')
        85.9106106269
        ```
        
        ### Physical Constants
        
        Physical constants can be acquired directly from the [NIST CODATA](https://physics.nist.gov/cuu/Constants/Table/allascii.txt):
        
        ```python
        >>> import qcelemental as qcel
        >>> qcel.constants.Hartree_energy_in_eV
        27.21138602
        >>> qcel.constants.get('hartree ENERGY in ev')
        27.21138602
        >>> pc = qcel.constants.get('hartree ENERGY in ev', return_tuple=True)
        >>> pc.lbl
        'Hartree energy in eV'
        >>> pc.data
        Decimal('27.21138602')
        >>> pc.units
        'eV'
        >>> pc.comment
        'uncertainty=0.000 000 17'
        ```
        
        Alternatively, with the use of the [Pint unit conversion package](https://pint.readthedocs.io/en/latest/), arbitrary
        conversion factors can be obtained:
        
        ```python
        >>> qcel.constants.conversion_factor("bohr", "miles")
        3.2881547429884475e-14
        ```
        
        ### Covalent Radii
        
        Covalent 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)).
        ```python
        >>> import qcelemental as qcel
        >>> qcel.covalentradii.get('I')
        2.626719314386381
        >>> qcel.covalentradii.get('I', units='angstrom')
        1.39
        >>> qcel.covalentradii.get(116)
        Traceback (most recent call last):
        ...
        qcelemental.exceptions.DataUnavailableError: ('covalent radius', 'Lv')
        >>> qcel.covalentradii.get(116, missing=4.0)
        4.0
        >>> qcel.covalentradii.get('iodine', return_tuple=True).dict()
        {'numeric': True, 'label': 'I', 'units': 'angstrom', 'data': Decimal('1.39'), 'comment': 'e.s.d.=3 n=451', 'doi': 'DOI: 10.1039/b801115j'}
        ```
        
        ### van der Waals Radii
        
        Van 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)).
        ```python
        >>> import qcelemental as qcel
        >>> qcel.vdwradii.get('I')
        3.7416577284064996
        >>> qcel.vdwradii.get('I', units='angstrom')
        1.98
        >>> qcel.vdwradii.get(116)
        Traceback (most recent call last):
        ...
        qcelemental.exceptions.DataUnavailableError: ('vanderwaals radius', 'Lv')
        >>> qcel.vdwradii.get('iodine', return_tuple=True).dict()
        {'numeric': True, 'label': 'I', 'units': 'angstrom', 'data': Decimal('1.98'), 'doi': 'DOI: 10.1021/jp8111556'}
        ```
        
Platform: UNKNOWN
Classifier: Development Status :: 4 - Beta
Classifier: Intended Audience :: Science/Research
Classifier: Programming Language :: Python :: 3 :: Only
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.6
Classifier: Programming Language :: Python :: 3.7
Classifier: Programming Language :: Python :: 3.8
Requires-Python: >=3.6
Description-Content-Type: text/markdown
Provides-Extra: align
Provides-Extra: docs
Provides-Extra: lint
Provides-Extra: tests
Provides-Extra: viz
