crest-2.12-4.fc39 RPM for x86_64

From Fedora 39 for x86_64 / c

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.

Provides

• crest
• crest(x86-64)

Requires

• libc.so.6()(64bit)
• libc.so.6(GLIBC_2.14)(64bit)
• libc.so.6(GLIBC_2.2.5)(64bit)
• libc.so.6(GLIBC_2.3.4)(64bit)
• libc.so.6(GLIBC_2.34)(64bit)
• libc.so.6(GLIBC_2.4)(64bit)
• libflexiblas.so.3()(64bit)
• libgcc_s.so.1()(64bit)
• libgcc_s.so.1(GCC_3.0)(64bit)
• libgcc_s.so.1(GCC_3.3.1)(64bit)
• libgcc_s.so.1(GCC_4.0.0)(64bit)
• libgfortran.so.5()(64bit)
• libgfortran.so.5(GFORTRAN_10)(64bit)
• libgfortran.so.5(GFORTRAN_8)(64bit)
• libgomp.so.1()(64bit)
• libgomp.so.1(GOMP_1.0)(64bit)
• libgomp.so.1(GOMP_2.0)(64bit)
• libgomp.so.1(GOMP_4.0)(64bit)
• libgomp.so.1(OMP_1.0)(64bit)
• libm.so.6()(64bit)
• libm.so.6(GLIBC_2.2.5)(64bit)
• libm.so.6(GLIBC_2.27)(64bit)
• libm.so.6(GLIBC_2.29)(64bit)
• rpmlib(CompressedFileNames) <= 3.0.4-1
• rpmlib(FileDigests) <= 4.6.0-1
• rpmlib(PayloadFilesHavePrefix) <= 4.0-1
• rpmlib(PayloadIsZstd) <= 5.4.18-1
• rtld(GNU_HASH)
• xtb

License

GPLv3+

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

Files

/usr/bin/crest
/usr/lib/.build-id
/usr/lib/.build-id/08
/usr/lib/.build-id/08/596eb348cc0bd32644181fecaca3f45f128dd3
/usr/share/doc/crest
/usr/share/doc/crest/README.md
/usr/share/licenses/crest
/usr/share/licenses/crest/COPYING
/usr/share/licenses/crest/COPYING.LESSER
/usr/share/man/man1/crest.1.gz

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Fabrice Bellet, Wed Apr 10 01:59:24 2024