CheMPS2-1.8.9-18.fc38 | Build Info

Information for build CheMPS2-1.8.9-18.fc38

236001

Package Name

CheMPS2

Version

1.8.9

Release

18.fc38

Epoch

Source

git+https://src.fedoraproject.org/rpms/CheMPS2.git#fae653cf923e9c951e09349585b014e2c620de99

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

Fri, 10 Mar 2023 08:49:29 UTC

Completed

Fri, 10 Mar 2023 12:28:17 UTC

Task

build (f38, /rpms/CheMPS2.git:fae653cf923e9c951e09349585b014e2c620de99)

Extra

{'source': {'original_url': 'git+https://src.fedoraproject.org/rpms/CheMPS2.git#fae653cf923e9c951e09349585b014e2c620de99'}}

Tags

f38

f39

f40

RPMs

src
	CheMPS2-1.8.9-18.fc38.src.rpm (info) (download)
riscv64
	CheMPS2-1.8.9-18.fc38.riscv64.rpm (info) (download)
	CheMPS2-devel-1.8.9-18.fc38.riscv64.rpm (info) (download)
	CheMPS2-debuginfo-1.8.9-18.fc38.riscv64.rpm (info) (download)
	CheMPS2-debugsource-1.8.9-18.fc38.riscv64.rpm (info) (download)

Logs

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

Changelog

* Wed Jan 18 2023 Fedora Release Engineering <releng@fedoraproject.org> - 1.8.9-18 - Rebuilt for https://fedoraproject.org/wiki/Fedora_38_Mass_Rebuild * Fri Jan 13 2023 Susi Lehtola <jussilehtola@fedoraproject.org> - 1.8.9-17 - Rebuild due to erroneous package retirement. * Wed Jul 20 2022 Fedora Release Engineering <releng@fedoraproject.org> - 1.8.9-16 - Rebuilt for https://fedoraproject.org/wiki/Fedora_37_Mass_Rebuild * Wed Jan 19 2022 Fedora Release Engineering <releng@fedoraproject.org> - 1.8.9-15 - Rebuilt for https://fedoraproject.org/wiki/Fedora_36_Mass_Rebuild * Sun Nov 21 2021 Orion Poplawski <orion@nwra.com> - 1.8.9-14 - Rebuild for hdf5 1.12.1 * Tue Aug 10 2021 Orion Poplawski <orion@nwra.com> - 1.8.9-13 - Rebuild for hdf5 1.10.7 * Wed Jul 21 2021 Fedora Release Engineering <releng@fedoraproject.org> - 1.8.9-12 - Rebuilt for https://fedoraproject.org/wiki/Fedora_35_Mass_Rebuild * Mon Jan 25 2021 Fedora Release Engineering <releng@fedoraproject.org> - 1.8.9-11 - Rebuilt for https://fedoraproject.org/wiki/Fedora_34_Mass_Rebuild

Main Site Links:

Information for build CheMPS2-1.8.9-18.fc38