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| Name: elk-data | Distribution: openSUSE Tumbleweed |
| Version: 8.7.2 | Vendor: openSUSE |
| Release: 2.7 | Build date: Mon Oct 23 13:41:04 2023 |
| Group: Unspecified | Build host: reproducible |
| Size: 3851511 | Source RPM: elk-8.7.2-2.7.src.rpm |
| Packager: http://bugs.opensuse.org | |
| Url: https://elk.sourceforge.net | |
| Summary: Common data files for use with elk | |
This package provides common data files for use with any flavour of elk.
GPL-3.0-or-later
* Mon Oct 23 2023 Nicolas Morey <nicolas.morey@suse.com>
- Drop support for obsolete openmpi[123]
* Mon Jan 16 2023 Atri Bhattacharya <badshah400@gmail.com>
- Update to version 8.7.2:
* Fixed problem of writing TDDFT density of states with
wrtdsk=.false.
* Fixed problem of restarting from TDDFT backup files.
* Removed an OpenMP regression which cause substantial slow-down
of TDDFT.
* Added more documentation.
* Minor optimisations and bug fixes.
* Tue Dec 20 2022 Atri Bhattacharya <badshah400@gmail.com>
- Adjust wannier90-devel dependencies so as to build against its
correct openmpi flavour and avoid degeneracy between its multiple
openmpi flavours when installing.
- Add rpmlintrc file to suppress false positives that cannot be
fixed/worked around:
* openmpi-libs Requires: necessary for multiple openmpi flavours.
* Requires: wannier90-devel (or its appropriate openmpi flavour
in keeping with the first entry of this changeset.
* Wed Dec 14 2022 Atri Bhattacharya <badshah400@gmail.com>
- Update to version 8.6.7:
* Added dynamical Born effective charges (dynBEC).
* Included a dynBEC example of hexagonal boron nitride.
* Fixed a problem with spin-unpolarised DFT+U calculations.
* Updated to Libxc version 6.
* Changed to single-precision orbitals in many routines.
* Removed the bundled BLAS/LAPACK and FFTPACK libraries.
- Adapt configuration of make.inc to conform to new version.
- Run tests as part of %check.
* Fri Dec 09 2022 Atri Bhattacharya <badshah400@gmail.com>
- Update to version 8.5.10:
* Improved OpenMP parallelism.
* Added variables to VARIABLES.OUT which are written on
completion of geometry optimisation, for example 'engytot
(geomopt)'.
* Adjusted several default parameters.
- Drop sources/patches that are no longer used:
* make.inc.bz2: make.inc is now generated in specfile
* usefftw3.patch.bz2: upstream make.defs takes care of this
* Makefile_src.patch.bz2: outdated and not needed any more.
- Switch to multibuild for multiple openmpi flavours, plus non-
mpi flavour, common data, utilities, etc.
- New BuildRequires: pkgconfig(libxc), pkgconfig(wannier).
- Numerous specfile cleanups.
* Fri May 11 2012 scorot@free.fr
- remove conditional BuildRequires for blas and lapack since
recent lapack now build correctly for all suse version
* Sat Apr 14 2012 badshah400@gmail.com
- Update BuildRequires in keeping with lapack package changes
/usr/share/elk /usr/share/elk/examples /usr/share/elk/examples/BSE /usr/share/elk/examples/BSE/CaO-core /usr/share/elk/examples/BSE/CaO-core/Ca_lo.in /usr/share/elk/examples/BSE/CaO-core/O.in /usr/share/elk/examples/BSE/CaO-core/elk.in /usr/share/elk/examples/BSE/LiF /usr/share/elk/examples/BSE/LiF/elk.in /usr/share/elk/examples/BSE/Si /usr/share/elk/examples/BSE/Si/EPSILON_11.OUT /usr/share/elk/examples/BSE/Si/EPSILON_BSE_11.OUT /usr/share/elk/examples/BSE/Si/elk.in /usr/share/elk/examples/Born-effective-charge /usr/share/elk/examples/Born-effective-charge/GaAs /usr/share/elk/examples/Born-effective-charge/GaAs/elk.in /usr/share/elk/examples/Born-effective-charge/hBN-dynBEC /usr/share/elk/examples/Born-effective-charge/hBN-dynBEC/elk.in /usr/share/elk/examples/Compton-scattering /usr/share/elk/examples/Compton-scattering/Li /usr/share/elk/examples/Compton-scattering/Li/elk.in /usr/share/elk/examples/Compton-scattering/Li/emd2d.general /usr/share/elk/examples/Compton-scattering/Li/emd2d.net /usr/share/elk/examples/Compton-scattering/Ni /usr/share/elk/examples/Compton-scattering/Ni/EMD1D.OUT /usr/share/elk/examples/Compton-scattering/Ni/elk.in /usr/share/elk/examples/Compton-scattering/Si-GW /usr/share/elk/examples/Compton-scattering/Si-GW/elk.in /usr/share/elk/examples/DFT+U /usr/share/elk/examples/DFT+U/FeAl-LDA /usr/share/elk/examples/DFT+U/FeAl-LDA+U-AMF /usr/share/elk/examples/DFT+U/FeAl-LDA+U-AMF/elk.in /usr/share/elk/examples/DFT+U/FeAl-LDA/elk.in /usr/share/elk/examples/DFT+U/NiO-LDA /usr/share/elk/examples/DFT+U/NiO-LDA+U-FLL /usr/share/elk/examples/DFT+U/NiO-LDA+U-FLL-Ykwa /usr/share/elk/examples/DFT+U/NiO-LDA+U-FLL-Ykwa/elk.in /usr/share/elk/examples/DFT+U/NiO-LDA+U-FLL/elk.in /usr/share/elk/examples/DFT+U/NiO-LDA/elk.in /usr/share/elk/examples/Delta-value /usr/share/elk/examples/Delta-value/H /usr/share/elk/examples/Delta-value/H/elk.in /usr/share/elk/examples/Delta-value/Os /usr/share/elk/examples/Delta-value/Os/elk.in /usr/share/elk/examples/ELF /usr/share/elk/examples/ELF/BN /usr/share/elk/examples/ELF/BN/elk.in /usr/share/elk/examples/ELF/Ru /usr/share/elk/examples/ELF/Ru/Ru.in /usr/share/elk/examples/ELF/Ru/elk.in /usr/share/elk/examples/ELNES /usr/share/elk/examples/ELNES/BN /usr/share/elk/examples/ELNES/BN/B.in /usr/share/elk/examples/ELNES/BN/ELNES.OUT /usr/share/elk/examples/ELNES/BN/N+.in /usr/share/elk/examples/ELNES/BN/N.in /usr/share/elk/examples/ELNES/BN/elk.in /usr/share/elk/examples/ELNES/Cu /usr/share/elk/examples/ELNES/Cu/Cu+.in /usr/share/elk/examples/ELNES/Cu/elk.in /usr/share/elk/examples/ELNES/Pu /usr/share/elk/examples/ELNES/Pu/Pu+.in /usr/share/elk/examples/ELNES/Pu/elk.in /usr/share/elk/examples/Fermi-surface /usr/share/elk/examples/Fermi-surface/Al /usr/share/elk/examples/Fermi-surface/Al/elk.in /usr/share/elk/examples/Fermi-surface/Al/fermi.general /usr/share/elk/examples/Fermi-surface/Al/fermi.net /usr/share/elk/examples/Fermi-surface/Fe /usr/share/elk/examples/Fermi-surface/Fe/elk.in /usr/share/elk/examples/Fermi-surface/MgB2 /usr/share/elk/examples/Fermi-surface/MgB2/elk.in /usr/share/elk/examples/Fermi-surface/MgB2/fermi.general /usr/share/elk/examples/Fermi-surface/MgB2/fermi.net /usr/share/elk/examples/Fermi-surface/Ni /usr/share/elk/examples/Fermi-surface/Ni/elk.in /usr/share/elk/examples/Fermi-surface/Ni/fermi.net /usr/share/elk/examples/Fermi-surface/Ni/fermi_dn.general /usr/share/elk/examples/Fermi-surface/Ni/fermi_up.general /usr/share/elk/examples/GW /usr/share/elk/examples/GW/Cu /usr/share/elk/examples/GW/Cu/GWTSF.OUT /usr/share/elk/examples/GW/Cu/elk.in /usr/share/elk/examples/GW/HEG /usr/share/elk/examples/GW/HEG/HEG.png /usr/share/elk/examples/GW/HEG/elk.in /usr/share/elk/examples/GW/HEG/plot2d.general /usr/share/elk/examples/GW/HEG/plot2d.net /usr/share/elk/examples/GW/LiF /usr/share/elk/examples/GW/LiF/TSFGW.OUT /usr/share/elk/examples/GW/LiF/elk.in /usr/share/elk/examples/GW/Si /usr/share/elk/examples/GW/Si-GW-band-structure /usr/share/elk/examples/GW/Si-GW-band-structure/Si-GW.png /usr/share/elk/examples/GW/Si-GW-band-structure/elk.in /usr/share/elk/examples/GW/Si-GW-band-structure/plot2d.general /usr/share/elk/examples/GW/Si-GW-band-structure/plot2d.net /usr/share/elk/examples/GW/Si/GWSF_K000001.OUT /usr/share/elk/examples/GW/Si/elk.in /usr/share/elk/examples/GW/sc-rho-GW /usr/share/elk/examples/GW/sc-rho-GW/elk.in /usr/share/elk/examples/Hartree-Fock /usr/share/elk/examples/Hartree-Fock/HEG /usr/share/elk/examples/Hartree-Fock/HEG/elk.in /usr/share/elk/examples/Hartree-Fock/Si /usr/share/elk/examples/Hartree-Fock/Si/elk.in /usr/share/elk/examples/Mossbauer /usr/share/elk/examples/Mossbauer/Co-fcc /usr/share/elk/examples/Mossbauer/Co-fcc/elk.in /usr/share/elk/examples/Mossbauer/Co-hcp /usr/share/elk/examples/Mossbauer/Co-hcp/elk.in /usr/share/elk/examples/Mossbauer/Fe /usr/share/elk/examples/Mossbauer/Fe/Fe.in /usr/share/elk/examples/Mossbauer/Fe/elk.in /usr/share/elk/examples/Mossbauer/Mg2SiO4 /usr/share/elk/examples/Mossbauer/Mg2SiO4/EFG.OUT /usr/share/elk/examples/Mossbauer/Mg2SiO4/elk.in /usr/share/elk/examples/Mossbauer/Mg2SiO4/spacegroup.in /usr/share/elk/examples/Mossbauer/NiF2 /usr/share/elk/examples/Mossbauer/NiF2/MOSSBAUER.OUT /usr/share/elk/examples/Mossbauer/NiF2/elk.in /usr/share/elk/examples/OEP /usr/share/elk/examples/OEP/HEG /usr/share/elk/examples/OEP/HEG/elk.in /usr/share/elk/examples/OEP/Si /usr/share/elk/examples/OEP/Si/elk.in /usr/share/elk/examples/RDMFT /usr/share/elk/examples/RDMFT/NiO /usr/share/elk/examples/RDMFT/NiO/TDOS.OUT /usr/share/elk/examples/RDMFT/NiO/elk.in /usr/share/elk/examples/README /usr/share/elk/examples/TDDFT-magnetic-response /usr/share/elk/examples/TDDFT-magnetic-response/Ni-magnetic-response /usr/share/elk/examples/TDDFT-magnetic-response/Ni-magnetic-response/CHI0_T.OUT /usr/share/elk/examples/TDDFT-magnetic-response/Ni-magnetic-response/CHI_T.OUT /usr/share/elk/examples/TDDFT-magnetic-response/Ni-magnetic-response/elk.in /usr/share/elk/examples/TDDFT-magnetic-response/Ni-magnon-spiral /usr/share/elk/examples/TDDFT-magnetic-response/Ni-magnon-spiral/elk.in /usr/share/elk/examples/TDDFT-optics /usr/share/elk/examples/TDDFT-optics/Al /usr/share/elk/examples/TDDFT-optics/Al/elk.in /usr/share/elk/examples/TDDFT-optics/Ar-bootstrap-single /usr/share/elk/examples/TDDFT-optics/Ar-bootstrap-single/Ar_expt_eV.dat /usr/share/elk/examples/TDDFT-optics/Ar-bootstrap-single/elk.in /usr/share/elk/examples/TDDFT-optics/Ge /usr/share/elk/examples/TDDFT-optics/Ge/elk.in /usr/share/elk/examples/TDDFT-optics/LiF /usr/share/elk/examples/TDDFT-optics/LiF-LRC /usr/share/elk/examples/TDDFT-optics/LiF-LRC/elk.in /usr/share/elk/examples/TDDFT-optics/LiF-RBO /usr/share/elk/examples/TDDFT-optics/LiF-RBO/elk.in /usr/share/elk/examples/TDDFT-optics/LiF-bootstrap /usr/share/elk/examples/TDDFT-optics/LiF-bootstrap-single /usr/share/elk/examples/TDDFT-optics/LiF-bootstrap-single/elk.in /usr/share/elk/examples/TDDFT-optics/LiF-bootstrap/elk.in /usr/share/elk/examples/TDDFT-optics/LiF/elk.in /usr/share/elk/examples/TDDFT-optics/Ne-RBO /usr/share/elk/examples/TDDFT-optics/Ne-RBO/Ne_expt_eV.dat /usr/share/elk/examples/TDDFT-optics/Ne-RBO/elk.in /usr/share/elk/examples/TDDFT-optics/Ni-MOKE /usr/share/elk/examples/TDDFT-optics/Ni-MOKE/elk.in /usr/share/elk/examples/TDDFT-optics/TiO2 /usr/share/elk/examples/TDDFT-optics/TiO2/elk.in /usr/share/elk/examples/TDDFT-optics/diamond-ALDA /usr/share/elk/examples/TDDFT-optics/diamond-ALDA/elk.in /usr/share/elk/examples/TDDFT-time-evolution /usr/share/elk/examples/TDDFT-time-evolution/FeCo-Ehrenfest /usr/share/elk/examples/TDDFT-time-evolution/FeCo-Ehrenfest/elk.in /usr/share/elk/examples/TDDFT-time-evolution/Ni-laser-pulse /usr/share/elk/examples/TDDFT-time-evolution/Ni-laser-pulse/elk.in /usr/share/elk/examples/TDDFT-time-evolution/Si-dielectric /usr/share/elk/examples/TDDFT-time-evolution/Si-dielectric/EPSILON_11.OUT /usr/share/elk/examples/TDDFT-time-evolution/Si-dielectric/EPSILON_TDRT_11.OUT /usr/share/elk/examples/TDDFT-time-evolution/Si-dielectric/elk.in /usr/share/elk/examples/TDDFT-time-evolution/Si-ramp /usr/share/elk/examples/TDDFT-time-evolution/Si-ramp/JTOT_TD.OUT /usr/share/elk/examples/TDDFT-time-evolution/Si-ramp/elk.in /usr/share/elk/examples/Wannier90 /usr/share/elk/examples/Wannier90/Ge /usr/share/elk/examples/Wannier90/Ge/elk.in /usr/share/elk/examples/Wannier90/Si-Hartree-Fock /usr/share/elk/examples/Wannier90/Si-Hartree-Fock/elk.in /usr/share/elk/examples/XMCD /usr/share/elk/examples/XMCD/Fe /usr/share/elk/examples/XMCD/Fe/Fe_lo.in /usr/share/elk/examples/XMCD/Fe/elk.in /usr/share/elk/examples/basic /usr/share/elk/examples/basic/Al /usr/share/elk/examples/basic/Al/elk.in /usr/share/elk/examples/basic/AlAs-fatbands /usr/share/elk/examples/basic/AlAs-fatbands/AlAs.par /usr/share/elk/examples/basic/AlAs-fatbands/elk.in /usr/share/elk/examples/basic/Au /usr/share/elk/examples/basic/Au/elk.in /usr/share/elk/examples/basic/B12 /usr/share/elk/examples/basic/B12/elk.in /usr/share/elk/examples/basic/Cu /usr/share/elk/examples/basic/Cu/elk.in /usr/share/elk/examples/basic/CuFeS2 /usr/share/elk/examples/basic/CuFeS2/elk.in /usr/share/elk/examples/basic/HfSiO4 /usr/share/elk/examples/basic/HfSiO4/elk.in /usr/share/elk/examples/basic/HfSiO4/spacegroup.in /usr/share/elk/examples/basic/Nb-autoswidth /usr/share/elk/examples/basic/Nb-autoswidth/elk.in /usr/share/elk/examples/basic/Pb /usr/share/elk/examples/basic/Pb/elk.in /usr/share/elk/examples/basic/Si /usr/share/elk/examples/basic/Si-PBEsol /usr/share/elk/examples/basic/Si-PBEsol/elk.in /usr/share/elk/examples/basic/Si/elk.in /usr/share/elk/examples/basic/TiC-eg-t2g /usr/share/elk/examples/basic/TiC-eg-t2g/elk.in /usr/share/elk/examples/basic/YBCO /usr/share/elk/examples/basic/YBCO/elk.in /usr/share/elk/examples/basic/diamond-rho3D /usr/share/elk/examples/basic/diamond-rho3D/elk.in /usr/share/elk/examples/basic/diamond-rho3D/rho3d.general /usr/share/elk/examples/basic/diamond-rho3D/rho3d.net /usr/share/elk/examples/basic/graphene /usr/share/elk/examples/basic/graphene/elk.in /usr/share/elk/examples/batch-calculations /usr/share/elk/examples/batch-calculations/DFT+U /usr/share/elk/examples/batch-calculations/DFT+U/elk.in /usr/share/elk/examples/batch-calculations/energy-volume /usr/share/elk/examples/batch-calculations/energy-volume/elk.in /usr/share/elk/examples/fractional-species /usr/share/elk/examples/fractional-species/elk.in /usr/share/elk/examples/hybrids /usr/share/elk/examples/hybrids/Si /usr/share/elk/examples/hybrids/Si-libxc /usr/share/elk/examples/hybrids/Si-libxc/elk.in /usr/share/elk/examples/hybrids/Si/elk.in /usr/share/elk/examples/libxc /usr/share/elk/examples/libxc/Al /usr/share/elk/examples/libxc/Al/elk.in /usr/share/elk/examples/magnetism /usr/share/elk/examples/magnetism-source-free /usr/share/elk/examples/magnetism-source-free/Ba122 /usr/share/elk/examples/magnetism-source-free/Ba122/Ba122-Bxc-field-lines.png /usr/share/elk/examples/magnetism-source-free/Ba122/elk.in /usr/share/elk/examples/magnetism/Cr-mono /usr/share/elk/examples/magnetism/Cr-mono/elk.in /usr/share/elk/examples/magnetism/Cr-mono/mag2d.general /usr/share/elk/examples/magnetism/Cr-mono/mag2d.net /usr/share/elk/examples/magnetism/Eu /usr/share/elk/examples/magnetism/Eu/elk.in /usr/share/elk/examples/magnetism/Fe /usr/share/elk/examples/magnetism/Fe-AFM /usr/share/elk/examples/magnetism/Fe-AFM/elk.in /usr/share/elk/examples/magnetism/Fe-FSM /usr/share/elk/examples/magnetism/Fe-FSM-MT-AFM /usr/share/elk/examples/magnetism/Fe-FSM-MT-AFM/elk.in /usr/share/elk/examples/magnetism/Fe-FSM-MT-FM /usr/share/elk/examples/magnetism/Fe-FSM-MT-FM/elk.in /usr/share/elk/examples/magnetism/Fe-FSM/elk.in /usr/share/elk/examples/magnetism/Fe-spiral /usr/share/elk/examples/magnetism/Fe-spiral-supercell /usr/share/elk/examples/magnetism/Fe-spiral-supercell/elk.in /usr/share/elk/examples/magnetism/Fe-spiral/elk.in /usr/share/elk/examples/magnetism/Fe/elk.in /usr/share/elk/examples/magnetism/FeCo-MAE /usr/share/elk/examples/magnetism/FeCo-MAE/elk.in /usr/share/elk/examples/magnetism/Ni /usr/share/elk/examples/magnetism/Ni/elk.in /usr/share/elk/examples/meta-GGA /usr/share/elk/examples/meta-GGA/GaAs-SCAN /usr/share/elk/examples/meta-GGA/GaAs-SCAN/elk.in /usr/share/elk/examples/meta-GGA/Si-Tran-Blaha /usr/share/elk/examples/meta-GGA/Si-Tran-Blaha/elk.in /usr/share/elk/examples/miscellaneous /usr/share/elk/examples/miscellaneous/Al-STM /usr/share/elk/examples/miscellaneous/Al-STM/elk.in /usr/share/elk/examples/miscellaneous/Al-STM/stm2d.general /usr/share/elk/examples/miscellaneous/Al-STM/stm2d.net /usr/share/elk/examples/miscellaneous/Al-exp[iq.r] /usr/share/elk/examples/miscellaneous/Al-exp[iq.r]/elk.in /usr/share/elk/examples/miscellaneous/GaAs-effective-mass /usr/share/elk/examples/miscellaneous/GaAs-effective-mass/elk.in /usr/share/elk/examples/molecules /usr/share/elk/examples/molecules/C60 /usr/share/elk/examples/molecules/C60/elk.in /usr/share/elk/examples/molecules/H2O-iterative /usr/share/elk/examples/molecules/H2O-iterative/elk.in /usr/share/elk/examples/molecules/NaCl-monomer /usr/share/elk/examples/molecules/NaCl-monomer/elk.in /usr/share/elk/examples/non-linear-optics /usr/share/elk/examples/non-linear-optics/GaAs /usr/share/elk/examples/non-linear-optics/GaAs/elk.in /usr/share/elk/examples/phonons-superconductivity /usr/share/elk/examples/phonons-superconductivity/Al-DFPT /usr/share/elk/examples/phonons-superconductivity/Al-DFPT/ALPHA2F.OUT /usr/share/elk/examples/phonons-superconductivity/Al-DFPT/ELIASHBERG_GAP_T.OUT /usr/share/elk/examples/phonons-superconductivity/Al-DFPT/MCMILLAN.OUT /usr/share/elk/examples/phonons-superconductivity/Al-DFPT/PHDISP.OUT /usr/share/elk/examples/phonons-superconductivity/Al-DFPT/PHDLINES.OUT /usr/share/elk/examples/phonons-superconductivity/Al-DFPT/PHDOS.OUT /usr/share/elk/examples/phonons-superconductivity/Al-DFPT/PHLWIDTH.OUT /usr/share/elk/examples/phonons-superconductivity/Al-DFPT/PHLWLINES.OUT /usr/share/elk/examples/phonons-superconductivity/Al-DFPT/elk.in /usr/share/elk/examples/phonons-superconductivity/Al-supercell /usr/share/elk/examples/phonons-superconductivity/Al-supercell/elk.in /usr/share/elk/examples/phonons-superconductivity/GaAs-DFPT /usr/share/elk/examples/phonons-superconductivity/GaAs-DFPT/PHDISP.OUT /usr/share/elk/examples/phonons-superconductivity/GaAs-DFPT/PHDLINES.OUT /usr/share/elk/examples/phonons-superconductivity/GaAs-DFPT/elk.in /usr/share/elk/examples/phonons-superconductivity/MgB2-DFPT /usr/share/elk/examples/phonons-superconductivity/MgB2-DFPT/ALPHA2F.OUT 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/usr/share/elk/examples/phonons-superconductivity/Nb-DFPT/PHLWIDTH.OUT /usr/share/elk/examples/phonons-superconductivity/Nb-DFPT/PHLWLINES.OUT /usr/share/elk/examples/phonons-superconductivity/Nb-DFPT/elk.in /usr/share/elk/examples/phonons-superconductivity/Nb-supercell /usr/share/elk/examples/phonons-superconductivity/Nb-supercell/elk.in /usr/share/elk/examples/phonons-superconductivity/Ni-supercell /usr/share/elk/examples/phonons-superconductivity/Ni-supercell/PHDISP.OUT /usr/share/elk/examples/phonons-superconductivity/Ni-supercell/PHDLINES.OUT /usr/share/elk/examples/phonons-superconductivity/Ni-supercell/elk.in /usr/share/elk/examples/phonons-superconductivity/Pb-DFPT /usr/share/elk/examples/phonons-superconductivity/Pb-DFPT/ALPHA2F.OUT /usr/share/elk/examples/phonons-superconductivity/Pb-DFPT/MCMILLAN.OUT /usr/share/elk/examples/phonons-superconductivity/Pb-DFPT/PHDISP.OUT /usr/share/elk/examples/phonons-superconductivity/Pb-DFPT/PHDLINES.OUT 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