nwchem-openmpi-7.2.3-1.fc41 RPM for x86_64

From Fedora 41 testing updates for x86_64 / Packages / n

NWChem aims to provide its users with computational chemistry tools that are
scalable both in their ability to treat large scientific computational
chemistry problems efficiently, and in their use of available parallel
computing resources from high-performance parallel supercomputers to
conventional workstation clusters.

Please cite the following reference when
publishing results obtained with NWChem:
M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, T.P. Straatsma,
H.J.J. van Dam, D. Wang, J. Nieplocha, E. Apra, T.L. Windus, W.A. de Jong,
"NWChem: a comprehensive and scalable open-source solution for
large scale molecular simulations" Comput. Phys. Commun. 181, 1477 (2010)

This package contains the openmpi version.

Provides

• nwchem-openmpi
• nwchem-openmpi(x86-64)

Requires

• /usr/bin/bash
• libarmci.so.0()(64bit)(openmpi-x86_64)
• 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)(64bit)
• libc.so.6(GLIBC_2.3.4)(64bit)
• libc.so.6(GLIBC_2.33)(64bit)
• libc.so.6(GLIBC_2.34)(64bit)
• libc.so.6(GLIBC_2.7)(64bit)
• libcomex.so.0()(64bit)(openmpi-x86_64)
• libflexiblas.so.3()(64bit)
• libga.so.1()(64bit)(openmpi-x86_64)
• libgcc_s.so.1()(64bit)
• libgcc_s.so.1(GCC_3.4)(64bit)
• libgfortran.so.5()(64bit)
• libgfortran.so.5(GFORTRAN_10)(64bit)
• libgfortran.so.5(GFORTRAN_8)(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)
• libmpi.so.40()(64bit)(openmpi-x86_64)
• libmpi_mpifh.so.40()(64bit)(openmpi-x86_64)
• libmpi_usempi_ignore_tkr.so.40()(64bit)(openmpi-x86_64)
• libmpi_usempif08.so.40()(64bit)(openmpi-x86_64)
• libmvec.so.1()(64bit)
• libmvec.so.1(GLIBC_2.22)(64bit)
• libmvec.so.1(GLIBC_2.35)(64bit)
• libpython3.13.so.1.0()(64bit)
• libscalapack.so.2()(64bit)(openmpi-x86_64)
• libxc.so.12()(64bit)
• libxcf03.so.12()(64bit)
• nwchem = 7.2.3-1.fc41
• openmpi
• 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)

License

ECL-2.0

Changelog

* Tue Sep 24 2024 Marcin Dulak <marcindulak@fedoraproject.org> - 7.2.3-1
  - New upstream release
* Wed Aug 07 2024 Miroslav Suchý <msuchy@redhat.com> - 7.2.2-8
  - convert license to SPDX
* Thu Jul 18 2024 Fedora Release Engineering <releng@fedoraproject.org> - 7.2.2-7
  - Rebuilt for https://fedoraproject.org/wiki/Fedora_41_Mass_Rebuild
* Sat Jun 08 2024 Python Maint <python-maint@redhat.com> - 7.2.2-6
  - Rebuilt for Python 3.13
* Fri Feb 16 2024 Marcin Dulak <marcindulak@fedoraproject.org> - 7.2.2-5
  - Patch for implicit declaration of function ‘Py_SetProgramName' https://github.com/nwchemgit/nwchem/issues/950
* Thu Jan 25 2024 Fedora Release Engineering <releng@fedoraproject.org> - 7.2.2-4
  - Rebuilt for https://fedoraproject.org/wiki/Fedora_40_Mass_Rebuild
* Sun Jan 21 2024 Fedora Release Engineering <releng@fedoraproject.org> - 7.2.2-3
  - Rebuilt for https://fedoraproject.org/wiki/Fedora_40_Mass_Rebuild
* Fri Nov 10 2023 Marcin Dulak <marcindulak@fedoraproject.org> - 7.2.2-2
  - Fix verbose mpich output truncation https://github.com/nwchemgit/nwchem/issues/895
* Mon Nov 06 2023 Marcin Dulak <marcindulak@fedoraproject.org> - 7.2.2-1
  - New upstream release
  - Print outputs of failed tests https://github.com/nwchemgit/nwchem/issues/895
* Fri Oct 20 2023 Marcin Dulak <marcindulak@fedoraproject.org> - 7.2.1-1
  - New upstream release
* Thu Jul 20 2023 Fedora Release Engineering <releng@fedoraproject.org> - 7.2.0-4
  - Rebuilt for https://fedoraproject.org/wiki/Fedora_39_Mass_Rebuild
* Tue Jun 13 2023 Python Maint <python-maint@redhat.com> - 7.2.0-3
  - Rebuilt for Python 3.12
* Fri Jun 09 2023 Marcin Dulak <marcindulak@fedoraproject.org> - 7.2.0-2
  - Switch to flexiblas-openblas-openmp due to bug #2182460
* Tue Mar 28 2023 Marcin Dulak <marcindulak@fedoraproject.org> - 7.2.0-1
  - New upstream release
  - Build with libxc support bug #2081873
  - Remove %{ix86} support due to openmpi bug #2142304
* Thu Jan 19 2023 Fedora Release Engineering <releng@fedoraproject.org> - 7.0.2-12
  - Rebuilt for https://fedoraproject.org/wiki/Fedora_38_Mass_Rebuild

Files

/usr/lib/.build-id
/usr/lib/.build-id/27
/usr/lib/.build-id/27/2d714e7db7ad85c5c95c1f29c7bb59a83550b3
/usr/lib64/openmpi/bin/nwchem_binary_openmpi
/usr/lib64/openmpi/bin/nwchem_openmpi

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Fabrice Bellet, Tue Nov 12 03:08:57 2024