OpenMolcas-23.02-1.fc38 RPM for x86_64

From Fedora 38 updates for x86_64 / Packages / o

OpenMolcas is a quantum chemistry software package developed by
scientists and intended to be used by scientists. It includes programs
to apply many different electronic structure methods to chemical
systems, but its key feature is the multiconfigurational approach,
with methods like CASSCF and CASPT2.

OpenMolcas is not a fork or reimplementation of Molcas, it is a large
part of the Molcas codebase that has been released as free and
open-source software (FOSS) under the Lesser GNU Public License
(LGPL). Some parts of Molcas remain under a different license by
decision of their authors (or impossibility to reach them), and are
therefore not included in OpenMolcas.

Provides

• OpenMolcas
• OpenMolcas(x86-64)
• libalaska.so()(64bit)
• libaverd.so()(64bit)
• libcaspt2.so()(64bit)
• libcasvb.so()(64bit)
• libccsdt.so()(64bit)
• libchcc.so()(64bit)
• libcht3.so()(64bit)
• libcpf.so()(64bit)
• libdynamix.so()(64bit)
• libexpbas.so()(64bit)
• libextf.so()(64bit)
• libfalse.so()(64bit)
• libffpt.so()(64bit)
• libgateway.so()(64bit)
• libgenano.so()(64bit)
• libgrid_it.so()(64bit)
• libguessorb.so()(64bit)
• libguga.so()(64bit)
• libgugaci.so()(64bit)
• libgugadrt.so()(64bit)
• liblast_energy.so()(64bit)
• liblevel.so()(64bit)
• liblocalisation.so()(64bit)
• libloprop.so()(64bit)
• libmbpt2.so()(64bit)
• libmckinley.so()(64bit)
• libmclr.so()(64bit)
• libmcpdft.so()(64bit)
• libmolcas.so()(64bit)
• libmotra.so()(64bit)
• libmpprop.so()(64bit)
• libmrci.so()(64bit)
• libmula.so()(64bit)
• libnumerical_gradient.so()(64bit)
• libpoly_aniso.so()(64bit)
• libqmstat.so()(64bit)
• libquater.so()(64bit)
• librasscf.so()(64bit)
• librassi.so()(64bit)
• librhodyn.so()(64bit)
• librpa.so()(64bit)
• libscf.so()(64bit)
• libseward.so()(64bit)
• libsingle_aniso.so()(64bit)
• libslapaf.so()(64bit)
• libsurfacehop.so()(64bit)
• libvibrot.so()(64bit)

Requires

• /usr/bin/bash
• /usr/bin/python3
• CheMPS2
• libalaska.so()(64bit)
• libaverd.so()(64bit)
• 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_2.3.3)(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_2.4)(64bit)
• libcaspt2.so()(64bit)
• libcasvb.so()(64bit)
• libccsdt.so()(64bit)
• libchcc.so()(64bit)
• libcht3.so()(64bit)
• libcpf.so()(64bit)
• libdynamix.so()(64bit)
• libexpbas.so()(64bit)
• libextf.so()(64bit)
• libfalse.so()(64bit)
• libffpt.so()(64bit)
• libflexiblas64.so.3()(64bit)
• libgateway.so()(64bit)
• libgcc_s.so.1()(64bit)
• libgcc_s.so.1(GCC_4.0.0)(64bit)
• libgenano.so()(64bit)
• libgfortran.so.5()(64bit)
• libgfortran.so.5(GFORTRAN_10)(64bit)
• libgfortran.so.5(GFORTRAN_8)(64bit)
• libgomp.so.1()(64bit)
• libgomp.so.1(OMP_1.0)(64bit)
• libgomp.so.1(OMP_3.0)(64bit)
• libgrid_it.so()(64bit)
• libguessorb.so()(64bit)
• libguga.so()(64bit)
• libgugaci.so()(64bit)
• libgugadrt.so()(64bit)
• libhdf5.so.200()(64bit)
• liblast_energy.so()(64bit)
• liblevel.so()(64bit)
• liblocalisation.so()(64bit)
• libloprop.so()(64bit)
• libm.so.6()(64bit)
• libm.so.6(GLIBC_2.2.5)(64bit)
• libm.so.6(GLIBC_2.29)(64bit)
• libmbpt2.so()(64bit)
• libmckinley.so()(64bit)
• libmclr.so()(64bit)
• libmcpdft.so()(64bit)
• libmolcas.so()(64bit)
• libmotra.so()(64bit)
• libmpprop.so()(64bit)
• libmrci.so()(64bit)
• libmula.so()(64bit)
• libnumerical_gradient.so()(64bit)
• libpoly_aniso.so()(64bit)
• libqmstat.so()(64bit)
• libquater.so()(64bit)
• librasscf.so()(64bit)
• librassi.so()(64bit)
• librhodyn.so()(64bit)
• librpa.so()(64bit)
• libscf.so()(64bit)
• libseward.so()(64bit)
• libsingle_aniso.so()(64bit)
• libslapaf.so()(64bit)
• libsurfacehop.so()(64bit)
• libvibrot.so()(64bit)
• libxcf03.so.12()(64bit)
• python3-pyparsing
• python3-setuptools
• 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

LGPLv2

Changelog

* Wed Mar 15 2023 Susi Lehtola <jussilehtola@fedoraproject.org> - 23.02-1
  - Update to release 23.02.
* Wed Jan 18 2023 Fedora Release Engineering <releng@fedoraproject.org> - 22.10-3
  - Rebuilt for https://fedoraproject.org/wiki/Fedora_38_Mass_Rebuild
* Tue Oct 25 2022 Susi Lehtola <jussilehtola@fedoraproject.org> - 22.10-2
  - Bump for libxc rebuild.
* Sat Oct 15 2022 Susi Lehtola <jussilehtola@fedoraproject.org> - 22.10-1
  - Update to release 22.10.
* Wed Jul 20 2022 Fedora Release Engineering <releng@fedoraproject.org> - 22.06-3
  - Rebuilt for https://fedoraproject.org/wiki/Fedora_37_Mass_Rebuild
* Tue Jul 19 2022 Zbigniew Jędrzejewski-Szmek <zbyszek@in.waw.pl> - 22.06-2
  - Rebuilt for pyparsing-3.0.9
* Wed Jun 15 2022 Susi Lehtola <jussilehtola@fedoraproject.org> - 22.06-1
  - Update to release 22.06.
* Tue Feb 15 2022 Susi Lehtola <jussilehtola@fedoraproject.org> - 22.02-1
  - Update to release 22.02, including libxc support.
  - Also enabled HDF5 and CheMPS2 support.
* Wed Jan 19 2022 Fedora Release Engineering <releng@fedoraproject.org> - 21.10-2
  - Rebuilt for https://fedoraproject.org/wiki/Fedora_36_Mass_Rebuild
* Fri Nov 26 2021 Susi Lehtola <jussilehtola@fedoraproject.org> - 21.10-1
  - Update to release 21.10.
* Wed Jul 21 2021 Fedora Release Engineering <releng@fedoraproject.org> - 21.06-2
  - Rebuilt for https://fedoraproject.org/wiki/Fedora_35_Mass_Rebuild
* Tue Jun 15 2021 Susi Lehtola <jussilehtola@fedoraproject.org> - 21.06-1
  - Update to release 21.06.
* Thu May 06 2021 Susi Lehtola <jussilehtola@fedoraproject.org> - 21.02-1
  - Disable builds on 32-bit architectures by request of upstream.
  - Update to release 21.02.

Files

/etc/profile.d/OpenMolcas.csh
/etc/profile.d/OpenMolcas.sh
/usr/bin/pymolcas
/usr/lib/.build-id
/usr/lib/.build-id/00
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/usr/lib64/OpenMolcas/.molcashome
/usr/lib64/OpenMolcas/.molcasversion
/usr/lib64/OpenMolcas/CONTRIBUTORS.md
/usr/lib64/OpenMolcas/LICENSE
/usr/lib64/OpenMolcas/basis_library
/usr/lib64/OpenMolcas/basis_library/3-21G
/usr/lib64/OpenMolcas/basis_library/4-31G
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/usr/lib64/OpenMolcas/basis_library/AHLRICHS_VDZ
/usr/lib64/OpenMolcas/basis_library/AHLRICHS_VTZ
/usr/lib64/OpenMolcas/basis_library/AIMP.README
/usr/lib64/OpenMolcas/basis_library/ANO-DK3
/usr/lib64/OpenMolcas/basis_library/ANO-L
/usr/lib64/OpenMolcas/basis_library/ANO-ORCA
/usr/lib64/OpenMolcas/basis_library/ANO-R
/usr/lib64/OpenMolcas/basis_library/ANO-RCC
/usr/lib64/OpenMolcas/basis_library/ANO-RCC.README
/usr/lib64/OpenMolcas/basis_library/ANO-S
/usr/lib64/OpenMolcas/basis_library/ANO-XS
/usr/lib64/OpenMolcas/basis_library/AUG-CC-PV5Z
/usr/lib64/OpenMolcas/basis_library/AUG-CC-PV6Z
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/usr/lib64/OpenMolcas/basis_library/AUG-PC-2
/usr/lib64/OpenMolcas/basis_library/AUG-PC-3
/usr/lib64/OpenMolcas/basis_library/AUG-PC-4
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/usr/lib64/OpenMolcas/basis_library/CC-PV5Z-DK
/usr/lib64/OpenMolcas/basis_library/CC-PVDZ
/usr/lib64/OpenMolcas/basis_library/CC-PVDZ-DK
/usr/lib64/OpenMolcas/basis_library/CC-PVQZ
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/usr/lib64/OpenMolcas/basis_library/CC-PVTZ
/usr/lib64/OpenMolcas/basis_library/CC-PVTZ-DK
/usr/lib64/OpenMolcas/basis_library/CC-PWCV5Z-DK
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Fabrice Bellet, Thu May 9 21:25:02 2024