CheMPS2-1.8.9-1.fc29.x86_64.rpm

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Description

CheMPS2 - A spin-adapted implementation of DMRG for ab initio quantum chemistry

Property Value
Distribution Fedora 29
Repository Fedora Updates x86_64
Package name CheMPS2
Package version 1.8.9
Package release 1.fc29
Package architecture x86_64
Package type rpm
Installed size 1.44 MB
Download size 514.29 KB
Official Mirror download-ib01.fedoraproject.org 
The CheMPS2 library provides a free open-source spin-adapted
implementation of the density matrix renormalization group (DMRG) for ab initio
quantum chemistry. This method allows to obtain numerical accuracy in active
spaces beyond the capabilities of full configuration interaction. For the
input Hamiltonian and targeted symmetry sector, the library performs successive
DMRG sweeps according to a user-defined convergence scheme. As output, the
library returns the minimal encountered energy as well as the 2-RDM of the
active space. The latter allows to calculate various properties, as well as
the gradient and Hessian for orbital rotations or nuclear displacements.

Alternatives

Package Version Architecture Repository
CheMPS2-1.8.9-1.fc29.i686.rpm 1.8.9 i686 Fedora Updates
CheMPS2-1.8.9-1.fc29.i686.rpm 1.8.9 i686 Fedora Updates
CheMPS2-1.8.3-8.fc29.x86_64.rpm 1.8.3 x86_64 Fedora
CheMPS2-1.8.3-8.fc29.i686.rpm 1.8.3 i686 Fedora
CheMPS2-1.8.3-8.fc29.i686.rpm 1.8.3 i686 Fedora
CheMPS2 - - -

Requires

Name Value
/sbin/ldconfig -
libc.so.6(GLIBC_2.14)(64bit) -
libgcc_s.so.1()(64bit) -
libgcc_s.so.1(GCC_3.0)(64bit) -
libgcc_s.so.1(GCC_3.3.1)(64bit) -
libgomp.so.1()(64bit) -
libgomp.so.1(GOMP_1.0)(64bit) -
libgomp.so.1(GOMP_4.0)(64bit) -
libgomp.so.1(OMP_1.0)(64bit) -
libhdf5.so.10()(64bit) -
libm.so.6()(64bit) -
libm.so.6(GLIBC_2.2.5)(64bit) -
libopenblaso.so.0()(64bit) -
libstdc++.so.6()(64bit) -
libstdc++.so.6(CXXABI_1.3)(64bit) -
libstdc++.so.6(CXXABI_1.3.8)(64bit) -
libstdc++.so.6(CXXABI_1.3.9)(64bit) -
libstdc++.so.6(GLIBCXX_3.4)(64bit) -
libstdc++.so.6(GLIBCXX_3.4.11)(64bit) -
libstdc++.so.6(GLIBCXX_3.4.20)(64bit) -
libstdc++.so.6(GLIBCXX_3.4.21)(64bit) -
libstdc++.so.6(GLIBCXX_3.4.9)(64bit) -
rtld(GNU_HASH) -

Provides

Name Value
CheMPS2 = 1.8.9-1.fc29
CheMPS2(x86-64) = 1.8.9-1.fc29
libchemps2.so.3()(64bit) -

Download

Type URL
Binary Package CheMPS2-1.8.9-1.fc29.x86_64.rpm
Source Package CheMPS2-1.8.9-1.fc29.src.rpm

Install Howto

Install CheMPS2 rpm package:

# dnf install CheMPS2

Files

Path
/usr/bin/chemps2
/usr/lib/.build-id/
/usr/lib/.build-id/e9/8e17dd8490a44ff5513c779bfa69e6fe61d38e
/usr/lib/.build-id/f7/a1d995c37119e964d6c2a0fbb12f3209f767ea
/usr/lib64/libchemps2.so.3
/usr/share/doc/CheMPS2/CHANGELOG.md
/usr/share/doc/CheMPS2/FILES.md
/usr/share/doc/CheMPS2/README.md
/usr/share/licenses/CheMPS2/LICENSE
/usr/share/man/man1/chemps2.1.gz

Changelog

2018-11-11 - Susi Lehtola <jussilehtola@fedoraproject.org> - 1.8.9-1
- Switch to using OpenBLAS instead of ATLAS.
- Update to 1.8.9.
2018-07-12 - Fedora Release Engineering <releng@fedoraproject.org> - 1.8.3-8
- Rebuilt for https://fedoraproject.org/wiki/Fedora_29_Mass_Rebuild
2018-02-07 - Fedora Release Engineering <releng@fedoraproject.org> - 1.8.3-7
- Rebuilt for https://fedoraproject.org/wiki/Fedora_28_Mass_Rebuild
2017-08-20 - Zbigniew Jędrzejewski-Szmek <zbyszek@in.waw.pl> - 1.8.3-6
- Add Provides for the old name without %_isa
2017-08-19 - Zbigniew Jędrzejewski-Szmek <zbyszek@in.waw.pl> - 1.8.3-5
- Python 2 binary package renamed to python2-chemps2
See https://fedoraproject.org/wiki/FinalizingFedoraSwitchtoPython3
2017-08-02 - Fedora Release Engineering <releng@fedoraproject.org> - 1.8.3-4
- Rebuilt for https://fedoraproject.org/wiki/Fedora_27_Binutils_Mass_Rebuild
2017-07-26 - Fedora Release Engineering <releng@fedoraproject.org> - 1.8.3-3
- Rebuilt for https://fedoraproject.org/wiki/Fedora_27_Mass_Rebuild
2017-02-10 - Fedora Release Engineering <releng@fedoraproject.org> - 1.8.3-2
- Rebuilt for https://fedoraproject.org/wiki/Fedora_26_Mass_Rebuild
2017-02-05 - Susi Lehtola <jussilehtola@fedoraproject.org> - 1.8.3-1
- Update to 1.8.3.

See Also

Package Description
CheMPS2-devel-1.8.9-1.fc29.i686.rpm Development files for CheMPS2
CheMPS2-devel-1.8.9-1.fc29.x86_64.rpm Development files for CheMPS2
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GMT-5.4.4-3.fc29.x86_64.rpm Generic Mapping Tools
GMT-common-5.4.4-3.fc29.noarch.rpm Common files for GMT
GMT-devel-5.4.4-3.fc29.i686.rpm Development files for GMT
GMT-devel-5.4.4-3.fc29.x86_64.rpm Development files for GMT
GMT-doc-5.4.4-3.fc29.noarch.rpm Documentation for GMT
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GoldenCheetah-data-3.5-0.7.20190127git9138a28.fc29.noarch.rpm Icons and translation files for GoldenCheetah
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