%global _empty_manifest_terminate_build 0 Name: python-qcelemental Version: 0.25.1 Release: 1 Summary: Essentials for Quantum Chemistry. License: BSD-3C URL: https://github.com/MolSSI/QCElemental Source0: https://mirrors.nju.edu.cn/pypi/web/packages/c1/79/a8f4cdab0f2dcf75988236b421951fc63c57b6899a50b12abea730a92b31/qcelemental-0.25.1.tar.gz BuildArch: noarch Requires: python3-numpy Requires: python3-pint Requires: python3-pydantic Requires: python3-networkx Requires: python3-numpydoc Requires: python3-sphinx Requires: python3-sphinxcontrib-napoleon Requires: python3-sphinx-rtd-theme Requires: python3-autodoc-pydantic Requires: python3-autoflake Requires: python3-black Requires: python3-isort Requires: python3-pytest Requires: python3-pytest-cov Requires: python3-nglview %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://img.shields.io/github/workflow/status/MolSSI/QCElemental/CI/master?label=docs&logo=readthedocs&logoColor=white)](http://docs.qcarchive.molssi.org/projects/qcelemental/en/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). It is intended to keep the QCElemental code compatible with Python 3.6+ as long as dependencies allow. Packages are assured for Python 3.8+. ### 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.label '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'} ``` %package -n python3-qcelemental Summary: Essentials for Quantum Chemistry. Provides: python-qcelemental BuildRequires: python3-devel BuildRequires: python3-setuptools BuildRequires: python3-pip %description -n python3-qcelemental # 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://img.shields.io/github/workflow/status/MolSSI/QCElemental/CI/master?label=docs&logo=readthedocs&logoColor=white)](http://docs.qcarchive.molssi.org/projects/qcelemental/en/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). It is intended to keep the QCElemental code compatible with Python 3.6+ as long as dependencies allow. Packages are assured for Python 3.8+. ### 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.label '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'} ``` %package help Summary: Development documents and examples for qcelemental Provides: python3-qcelemental-doc %description help # 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://img.shields.io/github/workflow/status/MolSSI/QCElemental/CI/master?label=docs&logo=readthedocs&logoColor=white)](http://docs.qcarchive.molssi.org/projects/qcelemental/en/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). It is intended to keep the QCElemental code compatible with Python 3.6+ as long as dependencies allow. Packages are assured for Python 3.8+. ### 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.label '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'} ``` %prep %autosetup -n qcelemental-0.25.1 %build %py3_build %install %py3_install install -d -m755 %{buildroot}/%{_pkgdocdir} if [ -d doc ]; then cp -arf doc %{buildroot}/%{_pkgdocdir}; fi if [ -d docs ]; then cp -arf docs %{buildroot}/%{_pkgdocdir}; fi if [ -d example ]; then cp -arf example %{buildroot}/%{_pkgdocdir}; fi if [ -d examples ]; then cp -arf examples %{buildroot}/%{_pkgdocdir}; fi pushd %{buildroot} if [ -d usr/lib ]; then find usr/lib -type f -printf "/%h/%f\n" >> filelist.lst fi if [ -d usr/lib64 ]; then find usr/lib64 -type f -printf "/%h/%f\n" >> filelist.lst fi if [ -d usr/bin ]; then find usr/bin -type f -printf "/%h/%f\n" >> filelist.lst fi if [ -d usr/sbin ]; then find usr/sbin -type f -printf "/%h/%f\n" >> filelist.lst fi touch doclist.lst if [ -d usr/share/man ]; then find usr/share/man -type f -printf "/%h/%f.gz\n" >> doclist.lst fi popd mv %{buildroot}/filelist.lst . mv %{buildroot}/doclist.lst . %files -n python3-qcelemental -f filelist.lst %dir %{python3_sitelib}/* %files help -f doclist.lst %{_docdir}/* %changelog * Fri Apr 21 2023 Python_Bot - 0.25.1-1 - Package Spec generated