CheMPS2-1.8.9-10.fc33 | Build Info

Information for build CheMPS2-1.8.9-10.fc33

176117

Package Name

CheMPS2

Version

1.8.9

Release

10.fc33

Epoch

Source

git+https://src.fedoraproject.org/rpms/CheMPS2.git#eaea021ee3e553c75c2c3e7eb994c978ec8376ab

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

Tue, 01 Sep 2020 06:35:50 UTC

Completed

Tue, 01 Sep 2020 07:15:42 UTC

Task

build (f33, /rpms/CheMPS2.git:eaea021ee3e553c75c2c3e7eb994c978ec8376ab)

Extra

{'source': {'original_url': 'git+https://src.fedoraproject.org/rpms/CheMPS2.git#eaea021ee3e553c75c2c3e7eb994c978ec8376ab'}}

Tags

f33

f37

f38

RPMs

src
	CheMPS2-1.8.9-10.fc33.src.rpm (info) (download)
riscv64
	CheMPS2-1.8.9-10.fc33.riscv64.rpm (info) (download)
	CheMPS2-devel-1.8.9-10.fc33.riscv64.rpm (info) (download)
	CheMPS2-debuginfo-1.8.9-10.fc33.riscv64.rpm (info) (download)
	CheMPS2-debugsource-1.8.9-10.fc33.riscv64.rpm (info) (download)

Logs

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

Changelog

* Fri Aug 07 2020 Iñaki Úcar <iucar@fedoraproject.org> - 1.8.9-10 - https://fedoraproject.org/wiki/Changes/FlexiBLAS_as_BLAS/LAPACK_manager * Sat Aug 01 2020 Fedora Release Engineering <releng@fedoraproject.org> - 1.8.9-9 - Second attempt - Rebuilt for https://fedoraproject.org/wiki/Fedora_33_Mass_Rebuild * Mon Jul 27 2020 Fedora Release Engineering <releng@fedoraproject.org> - 1.8.9-8 - Rebuilt for https://fedoraproject.org/wiki/Fedora_33_Mass_Rebuild * Thu Jun 25 2020 Orion Poplawski <orion@cora.nwra.com> - 1.8.9-7 - Rebuild for hdf5 1.10.6 * Tue Jan 28 2020 Fedora Release Engineering <releng@fedoraproject.org> - 1.8.9-6 - Rebuilt for https://fedoraproject.org/wiki/Fedora_32_Mass_Rebuild * 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.

Main Site Links:

Information for build CheMPS2-1.8.9-10.fc33