CheMPS2-1.8.9-4.fc31 | Build Info

Information for build CheMPS2-1.8.9-4.fc31

98250

Package Name

CheMPS2

Version

1.8.9

Release

4.fc31

Epoch

Source

git+https://src.fedoraproject.org/rpms/CheMPS2.git#1a9c475da0c78b7f9daf2eff1e32c6e2b1adc239

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

Wed, 24 Jul 2019 10:17:06 UTC

Completed

Wed, 24 Jul 2019 11:57:23 UTC

Task

build (f31-candidate, /rpms/CheMPS2.git:1a9c475da0c78b7f9daf2eff1e32c6e2b1adc239)

Extra

{'source': {'original_url': 'git+https://src.fedoraproject.org/rpms/CheMPS2.git#1a9c475da0c78b7f9daf2eff1e32c6e2b1adc239'}}

Tags

f31

RPMs

src
	CheMPS2-1.8.9-4.fc31.src.rpm (info) (download)
riscv64
	CheMPS2-1.8.9-4.fc31.riscv64.rpm (info) (download)
	CheMPS2-devel-1.8.9-4.fc31.riscv64.rpm (info) (download)
	CheMPS2-debuginfo-1.8.9-4.fc31.riscv64.rpm (info) (download)
	CheMPS2-debugsource-1.8.9-4.fc31.riscv64.rpm (info) (download)

Logs

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

Changelog

* 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 * Wed Jul 26 2017 Fedora Release Engineering <releng@fedoraproject.org> - 1.8.3-3 - Rebuilt for https://fedoraproject.org/wiki/Fedora_27_Mass_Rebuild

Main Site Links:

Information for build CheMPS2-1.8.9-4.fc31