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Information for build crest-2.12-2.fc37

ID219395
Package Namecrest
Version2.12
Release2.fc37
Epoch
Sourcegit+https://src.fedoraproject.org/rpms/crest.git#70b81991aa5458ca35cecf049d4dd3eb5469c995
SummaryConformer-Rotamer Ensemble Sampling Tool: a driver for the xtb program
DescriptionCREST is an utility/driver program for the xtb program. Originally it was designed as conformer sampling program, hence the abbreviation Conformer-Rotamer Ensemble Sampling Tool, but now offers also some utility functions for calculations with the GFNn-xTB methods. Generally the program functions as an IO based OMP scheduler (i.e., calculations are performed by the xtb program) and tool for the creation and analysation of structure ensembles. The key procedure implemented in CREST is a conformational search workflow abbreviated as iMTD-GC. The iMTD-GC workflow generates conformer/rotamer ensembles (CREs) by extensive metadynamic sampling (MTD) based on, with an additional genetic z-matrix crossing (GC) step at the end. Other standalone functionalities that are included in CREST are parallel optimization and screening functions for GFNn–xTB, the function to sort (e.g. for NMR equivalencies) externally created ensembles, and some automated procedures for the protonation, deprotonation and tautomerization of structures. The main publication for the CREST program can be found at Phys. Chem. Chem. Phys., 2020, 22, 7169-7192.
Built bydavidlt
State complete
Volume DEFAULT
StartedFri, 11 Nov 2022 12:12:00 UTC
CompletedFri, 11 Nov 2022 13:43:44 UTC
Taskbuild (f37, /rpms/crest.git:70b81991aa5458ca35cecf049d4dd3eb5469c995)
Extra{'source': {'original_url': 'git+https://src.fedoraproject.org/rpms/crest.git#70b81991aa5458ca35cecf049d4dd3eb5469c995'}}
Tags
f37
f38
RPMs
src
crest-2.12-2.fc37.src.rpm (info) (download)
riscv64
crest-2.12-2.fc37.riscv64.rpm (info) (download)
crest-debuginfo-2.12-2.fc37.riscv64.rpm (info) (download)
crest-debugsource-2.12-2.fc37.riscv64.rpm (info) (download)
Logs
riscv64
build.log
hw_info.log
mock_output.log
root.log
state.log
Changelog * Wed Jul 20 2022 Fedora Release Engineering <releng@fedoraproject.org> - 2.12-2 - Rebuilt for https://fedoraproject.org/wiki/Fedora_37_Mass_Rebuild * Tue May 24 2022 Susi Lehtola <jussilehtola@fedoraproject.org> - 2.12-1 - Update to 2.12. * Wed Jan 19 2022 Fedora Release Engineering <releng@fedoraproject.org> - 2.11.2-2 - Rebuilt for https://fedoraproject.org/wiki/Fedora_36_Mass_Rebuild * Wed Dec 22 2021 Susi Lehtola <jussilehtola@fedoraproject.org> - 2.11.2-1 - Update to 2.11.2. * Wed Jul 21 2021 Fedora Release Engineering <releng@fedoraproject.org> - 2.11-3 - Rebuilt for https://fedoraproject.org/wiki/Fedora_35_Mass_Rebuild * Sat May 15 2021 Susi Lehtola <jussilehtola@fedoraproject.org> - 2.11-2 - Review fixes. * Wed May 12 2021 Susi Lehtola <jussilehtola@fedoraproject.org> - 2.11-1 - Initial release.