crest-2.12-6.fc40 | Build Info

Information for build crest-2.12-6.fc40

301636

Package Name

crest

Version

2.12

Release

6.fc40

Epoch

Source

git+https://src.fedoraproject.org/rpms/crest.git#e5fb7f9a0c643befcfe3653616ea6fbc99a63633

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

Sat, 23 Mar 2024 11:08:38 UTC

Completed

Sat, 23 Mar 2024 12:18:01 UTC

Task

build (f40, /rpms/crest.git:e5fb7f9a0c643befcfe3653616ea6fbc99a63633)

Extra

{'source': {'original_url': 'git+https://src.fedoraproject.org/rpms/crest.git#e5fb7f9a0c643befcfe3653616ea6fbc99a63633'}}

Tags

f40

f41

RPMs

src
	crest-2.12-6.fc40.src.rpm (info) (download)
riscv64
	crest-2.12-6.fc40.riscv64.rpm (info) (download)
	crest-debuginfo-2.12-6.fc40.riscv64.rpm (info) (download)
	crest-debugsource-2.12-6.fc40.riscv64.rpm (info) (download)

Logs

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

Changelog

* Wed Jan 24 2024 Fedora Release Engineering <releng@fedoraproject.org> - 2.12-6 - Rebuilt for https://fedoraproject.org/wiki/Fedora_40_Mass_Rebuild * Fri Jan 19 2024 Fedora Release Engineering <releng@fedoraproject.org> - 2.12-5 - Rebuilt for https://fedoraproject.org/wiki/Fedora_40_Mass_Rebuild * 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.

Main Site Links:

Information for build crest-2.12-6.fc40