CheMPS2-1.8.9-5.fc31 | Build Info

Information for build CheMPS2-1.8.9-5.fc31

116763

Package Name

CheMPS2

Version

1.8.9

Release

5.fc31

Epoch

Source

git+https://src.fedoraproject.org/rpms/CheMPS2.git#013d3d2f6a5d1093b74dd3f90ebdfbdf606174d5

Summary

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

Description

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.

Built by

davidlt

State

complete

Volume

DEFAULT

Started

Thu, 01 Aug 2019 06:44:38 UTC

Completed

Thu, 01 Aug 2019 08:35:18 UTC

Task

build (f31-candidate, /rpms/CheMPS2.git:013d3d2f6a5d1093b74dd3f90ebdfbdf606174d5)

Extra

{'source': {'original_url': 'git+https://src.fedoraproject.org/rpms/CheMPS2.git#013d3d2f6a5d1093b74dd3f90ebdfbdf606174d5'}}

Tags

f31

f32

f33

RPMs

src
	CheMPS2-1.8.9-5.fc31.src.rpm (info) (download)
riscv64
	CheMPS2-1.8.9-5.fc31.riscv64.rpm (info) (download)
	CheMPS2-devel-1.8.9-5.fc31.riscv64.rpm (info) (download)
	CheMPS2-debuginfo-1.8.9-5.fc31.riscv64.rpm (info) (download)
	CheMPS2-debugsource-1.8.9-5.fc31.riscv64.rpm (info) (download)

Logs

riscv64
	build.log
	hw_info.log
	mock_output.log
	root.log
	state.log

Changelog

* Wed Jul 24 2019 Fedora Release Engineering <releng@fedoraproject.org> - 1.8.9-5 - Rebuilt for https://fedoraproject.org/wiki/Fedora_31_Mass_Rebuild * Sat Mar 16 2019 Orion Poplawski <orion@nwra.com> - 1.8.9-4 - Rebuild for hdf5 1.10.5 * Thu Jan 31 2019 Fedora Release Engineering <releng@fedoraproject.org> - 1.8.9-3 - Rebuilt for https://fedoraproject.org/wiki/Fedora_30_Mass_Rebuild * Tue Jan 15 2019 Miro Hrončok <mhroncok@redhat.com> - 1.8.9-2 - Subpackage python2-chemps2 has been removed See https://fedoraproject.org/wiki/Changes/Mass_Python_2_Package_Removal * Sun Nov 11 2018 Susi Lehtola <jussilehtola@fedoraproject.org> - 1.8.9-1 - Switch to using OpenBLAS instead of ATLAS. - Update to 1.8.9. * Thu Jul 12 2018 Fedora Release Engineering <releng@fedoraproject.org> - 1.8.3-8 - Rebuilt for https://fedoraproject.org/wiki/Fedora_29_Mass_Rebuild * Wed Feb 07 2018 Fedora Release Engineering <releng@fedoraproject.org> - 1.8.3-7 - Rebuilt for https://fedoraproject.org/wiki/Fedora_28_Mass_Rebuild * Sun Aug 20 2017 Zbigniew Jędrzejewski-Szmek <zbyszek@in.waw.pl> - 1.8.3-6 - Add Provides for the old name without %_isa * Sat Aug 19 2017 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 * Wed Aug 02 2017 Fedora Release Engineering <releng@fedoraproject.org> - 1.8.3-4 - Rebuilt for https://fedoraproject.org/wiki/Fedora_27_Binutils_Mass_Rebuild

Main Site Links:

Information for build CheMPS2-1.8.9-5.fc31