crest-2.12-9.fc42 RPM for aarch64

From Fedora Rawhide for aarch64 / 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(aarch-64)

Requires

• ld-linux-aarch64.so.1()(64bit)
• ld-linux-aarch64.so.1(GLIBC_2.17)(64bit)
• libc.so.6()(64bit)
• libc.so.6(GLIBC_2.17)(64bit)
• libc.so.6(GLIBC_2.34)(64bit)
• libc.so.6(GLIBC_ABI_DT_RELR)(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)
• 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_2.17)(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

GPL-3.0-or-later

Changelog

* Fri Jan 31 2025 Susi Lehtola <jussilehtola@fedoraproject.org> - 2.12-1
  - Fix FTBFS on rawhide.
* Thu Jan 16 2025 Fedora Release Engineering <releng@fedoraproject.org> - 2.12-9
  - Rebuilt for https://fedoraproject.org/wiki/Fedora_42_Mass_Rebuild
* Thu Jul 25 2024 Miroslav Suchý <msuchy@redhat.com> - 2.12-8
  - convert license to SPDX
* 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

Files

/usr/bin/crest
/usr/lib/.build-id
/usr/lib/.build-id/33
/usr/lib/.build-id/33/a9892846fe0a941efd065883a231769d80049f
/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, Sun Feb 9 03:20:09 2025