automatic import of python-qcelemental

3 files changed, 422 insertions, 0 deletions

diff --git a/.gitignore b/.gitignore
index e69de29..d92148c 100644
--- a/.gitignore
+++ b/.gitignore
@@ -0,0 +1 @@
+/qcelemental-0.25.1.tar.gz
diff --git a/python-qcelemental.spec b/python-qcelemental.spec
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--- /dev/null
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+%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 <Python_Bot@openeuler.org> - 0.25.1-1
+- Package Spec generated
diff --git a/sources b/sources
new file mode 100644
index 0000000..e20f6ca
--- /dev/null
+++ b/sources
@@ -0,0 +1 @@
+824e95d1fddb339919022d0f40dda8b8  qcelemental-0.25.1.tar.gz