PyQuante-1.6.4-8.el5.x86_64.rpm


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Description

PyQuante - Python Quantum Chemistry

Property Value
Distribution CentOS 5
Repository EPEL x86_64
Package name PyQuante
Package version 1.6.4
Package release 8.el5
Package architecture x86_64
Package type rpm
Installed size 4.23 MB
Download size 1.07 MB
Official Mirror dl.fedoraproject.org
PyQuante is an open-source suite of programs for developing quantum chemistry
methods. The program is written in the Python programming language, but has
many "rate-determining" modules also written in C for speed. The resulting
code, though not as fast as Jaguar, NWChem, Gaussian, or GAMESS, is much
easier to understand and modify. The goal of this software is not necessarily
to provide a working quantum chemistry program (although it will hopefully do
that), but rather to provide a well-engineered set of tools so that scientists
can construct their own quantum chemistry programs without going through the
tedium of having to write every low-level routine.
You might want to install PyQuante-libint as well, which speeds up the
calculation of two-electron integrals.

Alternatives

Package Version Architecture Repository
PyQuante-1.6.4-8.el5.i386.rpm 1.6.4 i386 EPEL
PyQuante - - -

Requires

Name Value
libc.so.6(GLIBC_2.4)(64bit) -
libm.so.6()(64bit) -
libm.so.6(GLIBC_2.2.5)(64bit) -
libpthread.so.0()(64bit) -
numpy -
python(abi) = 2.4
rtld(GNU_HASH) -

Provides

Name Value
PyQuante = 1.6.4-8.el5
chgp.so()(64bit) -
cints.so()(64bit) -
contracted_gto.so()(64bit) -
crys.so()(64bit) -
primitive_gto.so()(64bit) -
shell.so()(64bit) -

Download

Type URL
Binary Package PyQuante-1.6.4-8.el5.x86_64.rpm
Source Package PyQuante-1.6.4-8.el5.src.rpm

Install Howto

  1. Download latest epel-release rpm from
    http://dl.fedoraproject.org/pub/archive/epel/5/x86_64/
  2. Install epel-release rpm:
    # rpm -Uvh epel-release*rpm
  3. Install PyQuante rpm package:
    # yum install PyQuante

Files

Path
/usr/lib64/python2.4/site-packages/PyQuante/AnalyticDerivatives.py
/usr/lib64/python2.4/site-packages/PyQuante/AnalyticDerivatives.pyc
/usr/lib64/python2.4/site-packages/PyQuante/AnalyticDerivatives.pyo
/usr/lib64/python2.4/site-packages/PyQuante/Atom.py
/usr/lib64/python2.4/site-packages/PyQuante/Atom.pyc
/usr/lib64/python2.4/site-packages/PyQuante/Atom.pyo
/usr/lib64/python2.4/site-packages/PyQuante/AtomicGrid.py
/usr/lib64/python2.4/site-packages/PyQuante/AtomicGrid.pyc
/usr/lib64/python2.4/site-packages/PyQuante/AtomicGrid.pyo
/usr/lib64/python2.4/site-packages/PyQuante/Bunch.py
/usr/lib64/python2.4/site-packages/PyQuante/Bunch.pyc
/usr/lib64/python2.4/site-packages/PyQuante/Bunch.pyo
/usr/lib64/python2.4/site-packages/PyQuante/CGBF.py
/usr/lib64/python2.4/site-packages/PyQuante/CGBF.pyc
/usr/lib64/python2.4/site-packages/PyQuante/CGBF.pyo
/usr/lib64/python2.4/site-packages/PyQuante/CI.py
/usr/lib64/python2.4/site-packages/PyQuante/CI.pyc
/usr/lib64/python2.4/site-packages/PyQuante/CI.pyo
/usr/lib64/python2.4/site-packages/PyQuante/CachedIntindex.py
/usr/lib64/python2.4/site-packages/PyQuante/CachedIntindex.pyc
/usr/lib64/python2.4/site-packages/PyQuante/CachedIntindex.pyo
/usr/lib64/python2.4/site-packages/PyQuante/Constants.py
/usr/lib64/python2.4/site-packages/PyQuante/Constants.pyc
/usr/lib64/python2.4/site-packages/PyQuante/Constants.pyo
/usr/lib64/python2.4/site-packages/PyQuante/Convergence.py
/usr/lib64/python2.4/site-packages/PyQuante/Convergence.pyc
/usr/lib64/python2.4/site-packages/PyQuante/Convergence.pyo
/usr/lib64/python2.4/site-packages/PyQuante/DFunctionals.py
/usr/lib64/python2.4/site-packages/PyQuante/DFunctionals.pyc
/usr/lib64/python2.4/site-packages/PyQuante/DFunctionals.pyo
/usr/lib64/python2.4/site-packages/PyQuante/DFunctionalsOld.py
/usr/lib64/python2.4/site-packages/PyQuante/DFunctionalsOld.pyc
/usr/lib64/python2.4/site-packages/PyQuante/DFunctionalsOld.pyo
/usr/lib64/python2.4/site-packages/PyQuante/DMP.py
/usr/lib64/python2.4/site-packages/PyQuante/DMP.pyc
/usr/lib64/python2.4/site-packages/PyQuante/DMP.pyo
/usr/lib64/python2.4/site-packages/PyQuante/Dynamics.py
/usr/lib64/python2.4/site-packages/PyQuante/Dynamics.pyc
/usr/lib64/python2.4/site-packages/PyQuante/Dynamics.pyo
/usr/lib64/python2.4/site-packages/PyQuante/EN2.py
/usr/lib64/python2.4/site-packages/PyQuante/EN2.pyc
/usr/lib64/python2.4/site-packages/PyQuante/EN2.pyo
/usr/lib64/python2.4/site-packages/PyQuante/Element.py
/usr/lib64/python2.4/site-packages/PyQuante/Element.pyc
/usr/lib64/python2.4/site-packages/PyQuante/Element.pyo
/usr/lib64/python2.4/site-packages/PyQuante/GridPoint.py
/usr/lib64/python2.4/site-packages/PyQuante/GridPoint.pyc
/usr/lib64/python2.4/site-packages/PyQuante/GridPoint.pyo
/usr/lib64/python2.4/site-packages/PyQuante/HFGF.py
/usr/lib64/python2.4/site-packages/PyQuante/HFGF.pyc
/usr/lib64/python2.4/site-packages/PyQuante/HFGF.pyo
/usr/lib64/python2.4/site-packages/PyQuante/Ints.py
/usr/lib64/python2.4/site-packages/PyQuante/Ints.pyc
/usr/lib64/python2.4/site-packages/PyQuante/Ints.pyo
/usr/lib64/python2.4/site-packages/PyQuante/LA2.py
/usr/lib64/python2.4/site-packages/PyQuante/LA2.pyc
/usr/lib64/python2.4/site-packages/PyQuante/LA2.pyo
/usr/lib64/python2.4/site-packages/PyQuante/Lebedev.py
/usr/lib64/python2.4/site-packages/PyQuante/Lebedev.pyc
/usr/lib64/python2.4/site-packages/PyQuante/Lebedev.pyo
/usr/lib64/python2.4/site-packages/PyQuante/Legendre.py
/usr/lib64/python2.4/site-packages/PyQuante/Legendre.pyc
/usr/lib64/python2.4/site-packages/PyQuante/Legendre.pyo
/usr/lib64/python2.4/site-packages/PyQuante/MG2.py
/usr/lib64/python2.4/site-packages/PyQuante/MG2.pyc
/usr/lib64/python2.4/site-packages/PyQuante/MG2.pyo
/usr/lib64/python2.4/site-packages/PyQuante/MINDO3.py
/usr/lib64/python2.4/site-packages/PyQuante/MINDO3.pyc
/usr/lib64/python2.4/site-packages/PyQuante/MINDO3.pyo
/usr/lib64/python2.4/site-packages/PyQuante/MINDO3_Parameters.py
/usr/lib64/python2.4/site-packages/PyQuante/MINDO3_Parameters.pyc
/usr/lib64/python2.4/site-packages/PyQuante/MINDO3_Parameters.pyo
/usr/lib64/python2.4/site-packages/PyQuante/MP.py
/usr/lib64/python2.4/site-packages/PyQuante/MP.pyc
/usr/lib64/python2.4/site-packages/PyQuante/MP.pyo
/usr/lib64/python2.4/site-packages/PyQuante/Minimizers.py
/usr/lib64/python2.4/site-packages/PyQuante/Minimizers.pyc
/usr/lib64/python2.4/site-packages/PyQuante/Minimizers.pyo
/usr/lib64/python2.4/site-packages/PyQuante/MolecularGrid.py
/usr/lib64/python2.4/site-packages/PyQuante/MolecularGrid.pyc
/usr/lib64/python2.4/site-packages/PyQuante/MolecularGrid.pyo
/usr/lib64/python2.4/site-packages/PyQuante/Molecule.py
/usr/lib64/python2.4/site-packages/PyQuante/Molecule.pyc
/usr/lib64/python2.4/site-packages/PyQuante/Molecule.pyo
/usr/lib64/python2.4/site-packages/PyQuante/NEB.py
/usr/lib64/python2.4/site-packages/PyQuante/NEB.pyc
/usr/lib64/python2.4/site-packages/PyQuante/NEB.pyo
/usr/lib64/python2.4/site-packages/PyQuante/NumWrap.py
/usr/lib64/python2.4/site-packages/PyQuante/NumWrap.pyc
/usr/lib64/python2.4/site-packages/PyQuante/NumWrap.pyo
/usr/lib64/python2.4/site-packages/PyQuante/OEP.py
/usr/lib64/python2.4/site-packages/PyQuante/OEP.pyc
/usr/lib64/python2.4/site-packages/PyQuante/OEP.pyo
/usr/lib64/python2.4/site-packages/PyQuante/PGBF.py
/usr/lib64/python2.4/site-packages/PyQuante/PGBF.pyc
/usr/lib64/python2.4/site-packages/PyQuante/PGBF.pyo
/usr/lib64/python2.4/site-packages/PyQuante/PyQuante2.py
/usr/lib64/python2.4/site-packages/PyQuante/PyQuante2.pyc
/usr/lib64/python2.4/site-packages/PyQuante/PyQuante2.pyo
/usr/lib64/python2.4/site-packages/PyQuante/Slater.py
/usr/lib64/python2.4/site-packages/PyQuante/Slater.pyc
/usr/lib64/python2.4/site-packages/PyQuante/Slater.pyo
/usr/lib64/python2.4/site-packages/PyQuante/Solvers.py
/usr/lib64/python2.4/site-packages/PyQuante/Solvers.pyc
/usr/lib64/python2.4/site-packages/PyQuante/Solvers.pyo
/usr/lib64/python2.4/site-packages/PyQuante/TestMolecules.py
/usr/lib64/python2.4/site-packages/PyQuante/TestMolecules.pyc
/usr/lib64/python2.4/site-packages/PyQuante/TestMolecules.pyo
/usr/lib64/python2.4/site-packages/PyQuante/ThomasFermi.py
/usr/lib64/python2.4/site-packages/PyQuante/ThomasFermi.pyc
/usr/lib64/python2.4/site-packages/PyQuante/ThomasFermi.pyo
/usr/lib64/python2.4/site-packages/PyQuante/Util.py
/usr/lib64/python2.4/site-packages/PyQuante/Util.pyc
/usr/lib64/python2.4/site-packages/PyQuante/Util.pyo
/usr/lib64/python2.4/site-packages/PyQuante/Wavefunction.py
/usr/lib64/python2.4/site-packages/PyQuante/Wavefunction.pyc
/usr/lib64/python2.4/site-packages/PyQuante/Wavefunction.pyo
/usr/lib64/python2.4/site-packages/PyQuante/__init__.py
/usr/lib64/python2.4/site-packages/PyQuante/__init__.pyc
/usr/lib64/python2.4/site-packages/PyQuante/__init__.pyo
/usr/lib64/python2.4/site-packages/PyQuante/chgp.so
/usr/lib64/python2.4/site-packages/PyQuante/cints.so
/usr/lib64/python2.4/site-packages/PyQuante/contracted_gto.so
/usr/lib64/python2.4/site-packages/PyQuante/crys.so
/usr/lib64/python2.4/site-packages/PyQuante/dft.py
/usr/lib64/python2.4/site-packages/PyQuante/dft.pyc
/usr/lib64/python2.4/site-packages/PyQuante/dft.pyo
/usr/lib64/python2.4/site-packages/PyQuante/fermi_dirac.py
/usr/lib64/python2.4/site-packages/PyQuante/fermi_dirac.pyc
/usr/lib64/python2.4/site-packages/PyQuante/fermi_dirac.pyo
/usr/lib64/python2.4/site-packages/PyQuante/force.py
/usr/lib64/python2.4/site-packages/PyQuante/force.pyc
/usr/lib64/python2.4/site-packages/PyQuante/force.pyo
/usr/lib64/python2.4/site-packages/PyQuante/hartree_fock.py
/usr/lib64/python2.4/site-packages/PyQuante/hartree_fock.pyc
/usr/lib64/python2.4/site-packages/PyQuante/hartree_fock.pyo
/usr/lib64/python2.4/site-packages/PyQuante/hgp.py
/usr/lib64/python2.4/site-packages/PyQuante/hgp.pyc
/usr/lib64/python2.4/site-packages/PyQuante/hgp.pyo
/usr/lib64/python2.4/site-packages/PyQuante/leapfrog.py
/usr/lib64/python2.4/site-packages/PyQuante/leapfrog.pyc
/usr/lib64/python2.4/site-packages/PyQuante/leapfrog.pyo
/usr/lib64/python2.4/site-packages/PyQuante/logger.py
/usr/lib64/python2.4/site-packages/PyQuante/logger.pyc
/usr/lib64/python2.4/site-packages/PyQuante/logger.pyo
/usr/lib64/python2.4/site-packages/PyQuante/optimize.py
/usr/lib64/python2.4/site-packages/PyQuante/optimize.pyc
/usr/lib64/python2.4/site-packages/PyQuante/optimize.pyo
/usr/lib64/python2.4/site-packages/PyQuante/pressure.py
/usr/lib64/python2.4/site-packages/PyQuante/pressure.pyc
/usr/lib64/python2.4/site-packages/PyQuante/pressure.pyo
/usr/lib64/python2.4/site-packages/PyQuante/primitive_gto.so
/usr/lib64/python2.4/site-packages/PyQuante/pyints.py
/usr/lib64/python2.4/site-packages/PyQuante/pyints.pyc
/usr/lib64/python2.4/site-packages/PyQuante/pyints.pyo
/usr/lib64/python2.4/site-packages/PyQuante/qmmd.py
/usr/lib64/python2.4/site-packages/PyQuante/qmmd.pyc
/usr/lib64/python2.4/site-packages/PyQuante/qmmd.pyo
/usr/lib64/python2.4/site-packages/PyQuante/rohf.py
/usr/lib64/python2.4/site-packages/PyQuante/rohf.pyc
/usr/lib64/python2.4/site-packages/PyQuante/rohf.pyo
/usr/lib64/python2.4/site-packages/PyQuante/rys.py
/usr/lib64/python2.4/site-packages/PyQuante/rys.pyc
/usr/lib64/python2.4/site-packages/PyQuante/rys.pyo
/usr/lib64/python2.4/site-packages/PyQuante/settings.py
/usr/lib64/python2.4/site-packages/PyQuante/settings.pyc
/usr/lib64/python2.4/site-packages/PyQuante/settings.pyo
/usr/lib64/python2.4/site-packages/PyQuante/shell.so
/usr/lib64/python2.4/site-packages/PyQuante/test_expmat.py
/usr/lib64/python2.4/site-packages/PyQuante/test_expmat.pyc
/usr/lib64/python2.4/site-packages/PyQuante/test_expmat.pyo
/usr/lib64/python2.4/site-packages/PyQuante/test_getsh.py
/usr/lib64/python2.4/site-packages/PyQuante/test_getsh.pyc
/usr/lib64/python2.4/site-packages/PyQuante/test_getsh.pyo
/usr/lib64/python2.4/site-packages/PyQuante-1.6.4-py2.4.egg-info/PKG-INFO
/usr/lib64/python2.4/site-packages/PyQuante-1.6.4-py2.4.egg-info/SOURCES.txt
/usr/lib64/python2.4/site-packages/PyQuante-1.6.4-py2.4.egg-info/dependency_links.txt
/usr/lib64/python2.4/site-packages/PyQuante-1.6.4-py2.4.egg-info/top_level.txt
/usr/lib64/python2.4/site-packages/PyQuante/Basis/Tools.py
/usr/lib64/python2.4/site-packages/PyQuante/Basis/Tools.pyc
/usr/lib64/python2.4/site-packages/PyQuante/Basis/Tools.pyo
/usr/lib64/python2.4/site-packages/PyQuante/Basis/__init__.py
/usr/lib64/python2.4/site-packages/PyQuante/Basis/__init__.pyc
/usr/lib64/python2.4/site-packages/PyQuante/Basis/__init__.pyo
/usr/lib64/python2.4/site-packages/PyQuante/Basis/basis.py
/usr/lib64/python2.4/site-packages/PyQuante/Basis/basis.pyc
/usr/lib64/python2.4/site-packages/PyQuante/Basis/basis.pyo
/usr/lib64/python2.4/site-packages/PyQuante/Basis/ccpvdz.py
/usr/lib64/python2.4/site-packages/PyQuante/Basis/ccpvdz.pyc
/usr/lib64/python2.4/site-packages/PyQuante/Basis/ccpvdz.pyo
/usr/lib64/python2.4/site-packages/PyQuante/Basis/ccpvtz.py
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/usr/lib64/python2.4/site-packages/PyQuante/Basis/dzvp.py
/usr/lib64/python2.4/site-packages/PyQuante/Basis/dzvp.pyc
/usr/lib64/python2.4/site-packages/PyQuante/Basis/dzvp.pyo
/usr/lib64/python2.4/site-packages/PyQuante/Basis/lacvp.py
/usr/lib64/python2.4/site-packages/PyQuante/Basis/lacvp.pyc
/usr/lib64/python2.4/site-packages/PyQuante/Basis/lacvp.pyo
/usr/lib64/python2.4/site-packages/PyQuante/Basis/p321.py
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/usr/lib64/python2.4/site-packages/PyQuante/IO/PyQuanteBackend.pyo
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/usr/lib64/python2.4/site-packages/PyQuante/IO/FormatHandlers/CML.pyo
/usr/lib64/python2.4/site-packages/PyQuante/IO/FormatHandlers/HandlerList.py
/usr/lib64/python2.4/site-packages/PyQuante/IO/FormatHandlers/HandlerList.pyc
/usr/lib64/python2.4/site-packages/PyQuante/IO/FormatHandlers/HandlerList.pyo
/usr/lib64/python2.4/site-packages/PyQuante/IO/FormatHandlers/XYZ.py
/usr/lib64/python2.4/site-packages/PyQuante/IO/FormatHandlers/XYZ.pyc
/usr/lib64/python2.4/site-packages/PyQuante/IO/FormatHandlers/XYZ.pyo
/usr/lib64/python2.4/site-packages/PyQuante/IO/FormatHandlers/__init__.py
/usr/lib64/python2.4/site-packages/PyQuante/IO/FormatHandlers/__init__.pyc
/usr/lib64/python2.4/site-packages/PyQuante/IO/FormatHandlers/__init__.pyo
/usr/share/doc/PyQuante-1.6.4/LICENSE
/usr/share/doc/PyQuante-1.6.4/README

Changelog

2013-12-22 - Susi Lehtola <jussilehtola@fedoraproject.org> - 1.6.4-8
- Rebuild due to changed libint.
2013-08-02 - Fedora Release Engineering <rel-eng@lists.fedoraproject.org> - 1.6.4-7
- Rebuilt for https://fedoraproject.org/wiki/Fedora_20_Mass_Rebuild
2013-02-13 - Fedora Release Engineering <rel-eng@lists.fedoraproject.org> - 1.6.4-6
- Rebuilt for https://fedoraproject.org/wiki/Fedora_19_Mass_Rebuild
2012-07-25 - Jussi Lehtola <jussilehtola@fedoraproject.org> - 1.6.4-5
- Rebuild due to changed libint.
2012-07-18 - Fedora Release Engineering <rel-eng@lists.fedoraproject.org> - 1.6.4-4
- Rebuilt for https://fedoraproject.org/wiki/Fedora_18_Mass_Rebuild
2012-01-12 - Fedora Release Engineering <rel-eng@lists.fedoraproject.org> - 1.6.4-3
- Rebuilt for https://fedoraproject.org/wiki/Fedora_17_Mass_Rebuild
2011-02-07 - Fedora Release Engineering <rel-eng@lists.fedoraproject.org> - 1.6.4-2
- Rebuilt for https://fedoraproject.org/wiki/Fedora_15_Mass_Rebuild
2011-01-22 - Jussi Lehtola <jussilehtola@fedoraproject.org> - 1.6.4-1
- Update to 1.6.4.
- Drop tests from package, since they are run upon build.
2010-12-02 - Jussi Lehtola <jussilehtola@fedoraproject.org> - 1.6.3-7.174svn
- Rebuild against libint, which was recompiled to support basis sets of
larger angular momentum.
2010-12-01 - Jussi Lehtola <jussilehtola@fedoraproject.org> - 1.6.3-6.174svn
- Added Requires: openbabel.
- Split libint library in a separate package due to the resulting binary
being GPLv2+ licensed.

See Also

Package Description
PyQuante-libint-1.6.4-8.el5.x86_64.rpm Libint integration to PyQuante
PyXB-1.1.2-1.el5.noarch.rpm Python XML Schema Bindings
PyYAML-3.09-11.el5.x86_64.rpm YAML parser and emitter for Python
PythonCard-0.8.2-1.el5.noarch.rpm PythonCard GUI construction toolkit
QuantLib-0.9.7-3.el5.i386.rpm A software framework for quantitative finance
QuantLib-0.9.7-3.el5.x86_64.rpm A software framework for quantitative finance
QuantLib-devel-0.9.7-3.el5.i386.rpm QuantLib development files
QuantLib-devel-0.9.7-3.el5.x86_64.rpm QuantLib development files
QuantLib-doc-0.9.7-3.el5.x86_64.rpm The documentation for QuantLib
QuantLib-test-0.9.7-3.el5.x86_64.rpm The test-suite to check the setup of QuantLib
R-3.3.3-1.el5.x86_64.rpm A language for data analysis and graphics
R-DBI-0.2.5-3.el5.noarch.rpm Database interface module for R
R-RM2-0.0-4.el5.noarch.rpm Revenue Management and Pricing for R
R-RScaLAPACK-0.5.1-10.el5.x86_64.rpm An interface to perform parallel computation on linear algebra problems using ScaLAPACK
R-biglm-0.4-1.el5.1.x86_64.rpm Bounded memory linear and generalized linear models
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