crest-2.12-7.fc41 | Build Info

Information for build crest-2.12-7.fc41

330640

Package Name

crest

Version

2.12

Release

7.fc41

Epoch

Source

git+https://src.fedoraproject.org/rpms/crest.git#fe9350f1c41f9766667384f58710e4d84f6494ed

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

Tue, 06 Aug 2024 17:03:32 UTC

Completed

Tue, 06 Aug 2024 18:00:07 UTC

Task

build (f41, /rpms/crest.git:fe9350f1c41f9766667384f58710e4d84f6494ed)

Extra

{'source': {'original_url': 'git+https://src.fedoraproject.org/rpms/crest.git#fe9350f1c41f9766667384f58710e4d84f6494ed'}}

Tags

f41

RPMs

src
	crest-2.12-7.fc41.src.rpm (info) (download)
riscv64
	crest-2.12-7.fc41.riscv64.rpm (info) (download)
	crest-debuginfo-2.12-7.fc41.riscv64.rpm (info) (download)
	crest-debugsource-2.12-7.fc41.riscv64.rpm (info) (download)

Logs

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

Changelog

* Wed Jul 17 2024 Fedora Release Engineering <releng@fedoraproject.org> - 2.12-7 - Rebuilt for https://fedoraproject.org/wiki/Fedora_41_Mass_Rebuild * 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

Main Site Links:

Information for build crest-2.12-7.fc41