Mon, 21 Sep 2020 04:27:16 PDT | login

Information for build ergo-3.8-5.fc33

ID186175
Package Nameergo
Version3.8
Release5.fc33
Epoch
Sourcegit+https://src.fedoraproject.org/rpms/ergo.git#6842d5ca4258bff805a185845ec5c2d40a7bcb6e
SummaryA program for large-scale self-consistent field calculations
DescriptionErgo is a quantum chemistry program for large-scale self-consistent field calculations. Key features of the Ergo program: * Performs electronic structure calculations using Hartree-Fock and Kohn-Sham density functional theory. * Uses Gaussian basis sets. * Both core and valence electrons are included in the calculations. * Both restricted and unrestricted models are implemented for energy calculations. * Implements a broad range of both pure and hybrid Kohn-Sham density functionals. * Employs modern linear scaling techniques like fast multipole methods, hierarchic sparse matrix algebra, density matrix purification, and efficient integral screening. * Linear scaling is achieved not only in terms of CPU usage but also memory utilization. * The time consuming parts of the code are currently parallelized using the shared-memory paradigm. Linear response calculations of polarizabilities and excitation energies are possible for the restricted reference density, although complete linear scaling is in the current implementation not achieved since full dense matrices are still used in parts of the linear response implementation.
Built bydavidlt
State failed
Volume DEFAULT
StartedSat, 05 Sep 2020 07:35:59 PDT
CompletedSun, 06 Sep 2020 22:26:25 PDT
Taskbuild (f33, /rpms/ergo.git:6842d5ca4258bff805a185845ec5c2d40a7bcb6e)
Extra{'source': {'original_url': 'git+https://src.fedoraproject.org/rpms/ergo.git#6842d5ca4258bff805a185845ec5c2d40a7bcb6e'}}
Tags No tags
RPMs No RPMs
Changelog * Sun Aug 16 2020 Iñaki Úcar <iucar@fedoraproject.org> - 3.8-5 - https://fedoraproject.org/wiki/Changes/FlexiBLAS_as_BLAS/LAPACK_manager * Tue Aug 11 2020 Susi Lehtola <jussilehtola@fedoraproject.org> - 3.8-4 - Disable i386 architectures they are no longer supported. * Sat Aug 01 2020 Fedora Release Engineering <releng@fedoraproject.org> - 3.8-3 - Second attempt - Rebuilt for https://fedoraproject.org/wiki/Fedora_33_Mass_Rebuild * Mon Jul 27 2020 Fedora Release Engineering <releng@fedoraproject.org> - 3.8-2 - Rebuilt for https://fedoraproject.org/wiki/Fedora_33_Mass_Rebuild * Tue Feb 04 2020 Susi Lehtola <jussilehtola@fedoraproject.org> - 3.8-1 - Update to 3.8. * Tue Jan 28 2020 Fedora Release Engineering <releng@fedoraproject.org> - 3.7-5 - Rebuilt for https://fedoraproject.org/wiki/Fedora_32_Mass_Rebuild * Wed Jul 24 2019 Fedora Release Engineering <releng@fedoraproject.org> - 3.7-4 - Rebuilt for https://fedoraproject.org/wiki/Fedora_31_Mass_Rebuild * Thu Jan 31 2019 Fedora Release Engineering <releng@fedoraproject.org> - 3.7-3 - Rebuilt for https://fedoraproject.org/wiki/Fedora_30_Mass_Rebuild