crest-2.12-4.fc40 | Build Info

Information for build crest-2.12-4.fc40

277918

Package Name

crest

Version

2.12

Release

4.fc40

Epoch

Source

git+https://src.fedoraproject.org/rpms/crest.git#2731e7f77238fd0d6169e134afe5b2373e649c83

Summary

Conformer-Rotamer Ensemble Sampling Tool: a driver for the xtb program

Description

CREST 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 by

davidlt

State

complete

Volume

DEFAULT

Started

Wed, 20 Dec 2023 18:37:15 UTC

Completed

Wed, 20 Dec 2023 18:56:02 UTC

Task

build (f40, /rpms/crest.git:2731e7f77238fd0d6169e134afe5b2373e649c83)

Extra

{'source': {'original_url': 'git+https://src.fedoraproject.org/rpms/crest.git#2731e7f77238fd0d6169e134afe5b2373e649c83'}}

Tags

f40

RPMs

src
	crest-2.12-4.fc40.src.rpm (info) (download)
riscv64
	crest-2.12-4.fc40.riscv64.rpm (info) (download)
	crest-debuginfo-2.12-4.fc40.riscv64.rpm (info) (download)
	crest-debugsource-2.12-4.fc40.riscv64.rpm (info) (download)

Logs

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

Changelog

* Wed Jul 19 2023 Fedora Release Engineering <releng@fedoraproject.org> - 2.12-4 - Rebuilt for https://fedoraproject.org/wiki/Fedora_39_Mass_Rebuild * Thu Jan 19 2023 Fedora Release Engineering <releng@fedoraproject.org> - 2.12-3 - Rebuilt for https://fedoraproject.org/wiki/Fedora_38_Mass_Rebuild * 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

Main Site Links:

Information for build crest-2.12-4.fc40