From 72c14e936e0a8ea390545a0cd96d838bb99295cb Mon Sep 17 00:00:00 2001 From: CoprDistGit Date: Thu, 9 Mar 2023 16:13:47 +0000 Subject: automatic import of python-qcelemental --- python-qcelemental.spec | 420 ++++++++++++++++++++++++++++++++++++++++++++++++ 1 file changed, 420 insertions(+) create mode 100644 python-qcelemental.spec (limited to 'python-qcelemental.spec') diff --git a/python-qcelemental.spec b/python-qcelemental.spec new file mode 100644 index 0000000..d6e32dc --- /dev/null +++ b/python-qcelemental.spec @@ -0,0 +1,420 @@ +%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 +* Thu Mar 09 2023 Python_Bot - 0.25.1-1 +- Package Spec generated -- cgit v1.2.3