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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
[](https://github.com/MolSSI/QCElemental/actions?query=workflow%3ACI)
[](https://codecov.io/gh/MolSSI/QCElemental)
[](https://lgtm.com/projects/g/MolSSI/QCElemental/context:python)
[](http://docs.qcarchive.molssi.org/projects/qcelemental/en/latest/)
[](https://join.slack.com/t/qcarchive/shared_invite/enQtNDIzNTQ2OTExODk0LTE3MWI0YzBjNzVhNzczNDM0ZTA5MmQ1ODcxYTc0YTA1ZDQ2MTk1NDhlMjhjMmQ0YWYwOGMzYzJkZTM2NDlmOGM)
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
[](https://github.com/MolSSI/QCElemental/actions?query=workflow%3ACI)
[](https://codecov.io/gh/MolSSI/QCElemental)
[](https://lgtm.com/projects/g/MolSSI/QCElemental/context:python)
[](http://docs.qcarchive.molssi.org/projects/qcelemental/en/latest/)
[](https://join.slack.com/t/qcarchive/shared_invite/enQtNDIzNTQ2OTExODk0LTE3MWI0YzBjNzVhNzczNDM0ZTA5MmQ1ODcxYTc0YTA1ZDQ2MTk1NDhlMjhjMmQ0YWYwOGMzYzJkZTM2NDlmOGM)
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
[](https://github.com/MolSSI/QCElemental/actions?query=workflow%3ACI)
[](https://codecov.io/gh/MolSSI/QCElemental)
[](https://lgtm.com/projects/g/MolSSI/QCElemental/context:python)
[](http://docs.qcarchive.molssi.org/projects/qcelemental/en/latest/)
[](https://join.slack.com/t/qcarchive/shared_invite/enQtNDIzNTQ2OTExODk0LTE3MWI0YzBjNzVhNzczNDM0ZTA5MmQ1ODcxYTc0YTA1ZDQ2MTk1NDhlMjhjMmQ0YWYwOGMzYzJkZTM2NDlmOGM)
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
|
