votca-common-xtp-2024-1.fc39

Date	Author	Change
2024-01-24	Christoph Junghans <junghans at votca dot org> - 2024-1	- Version bump to v2024 (bug#2260025)
2024-01-18	Jonathan Wakely <jwakely at redhat dot com> - 2023-2	- Rebuilt for Boost 1.83
2023-11-16	Christoph Junghans <junghans at votca dot org> - 2023-1	- Version bump to v2023
2023-11-12	Christoph Junghans <junghans at votca dot org> - 2023~rc2-2	- Rebuild for gromacs-2023
2023-07-26	Christoph Junghans <junghans at votca dot org> - 2023~rc2-1	- Version bump to v2023-rc.2
2023-07-22	Fedora Release Engineering <releng at fedoraproject dot org> - 2023~rc1-3	- Rebuilt for https://fedoraproject.org/wiki/Fedora_39_Mass_Rebuild
2023-02-20	Jonathan Wakely <jwakely at redhat dot com> - 2023~rc1-2	- Rebuilt for Boost 1.81
2023-02-03	Christoph Junghans <junghans at votca dot org> - 2023-1	- Version bump to v2023-rc.1 (bug #2166654)
2023-01-21	Fedora Release Engineering <releng at fedoraproject dot org> - 2022.1-2	- Rebuilt for https://fedoraproject.org/wiki/Fedora_38_Mass_Rebuild
2022-12-21	Christoph Junghans <junghans at votca dot org> - 2022.1-1	- Version bump to v2022.1

usr/
- share/
  - licenses/
    - votca-common-xtp/
      - LICENSE
  - votca/
    - xtp/
      - basis_sets/
        
        3-21G.xml
        
        6-311++G(2p,2d).xml
        
        6-311++G.xml
        
        6-311+G(2d,p).xml
        
        6-311+G**.xml
        
        6-311G.xml
        
        6-31G**.xml
        
        6-31G.xml
        
        Weigend_coulomb_fitting.xml
        
        ahlrichs_coulomb_fitting.xml
        
        aug-cc-pvdz.xml
        
        aug-cc-pvqz.xml
        
        aug-cc-pvtz.xml
        
        aux-aug-cc-pvdz.xml
        
        aux-aug-cc-pvqz.xml
        
        aux-aug-cc-pvtz.xml
        
        aux-cc-pv5z.xml
        
        aux-cc-pvdz.xml
        
        aux-cc-pvqz.xml
        
        aux-cc-pvtz.xml
        
        aux-def2-qzvp.xml
        
        aux-def2-qzvpp.xml
        
        aux-def2-qzvppd.xml
        
        aux-def2-sv(p).xml
        
        aux-def2-svp.xml
        
        aux-def2-svpd.xml
        
        aux-def2-tzvp.xml
        
        aux-def2-tzvpd.xml
        
        aux-def2-tzvpp.xml
        
        aux-def2-tzvppd.xml
        
        aux-ubecppol.xml
        
        aux-ubecppol_0.2.xml
        
        cc-pvdz.xml
        
        cc-pvqz.xml
        
        cc-pvtz.xml
        
        def2-qzvp-ecp.xml
        
        def2-qzvp.xml
        
        def2-qzvpd.xml
        
        def2-qzvpp-ecp.xml
        
        def2-qzvpp.xml
        
        def2-qzvppd.xml
        
        def2-sv(p).xml
        
        def2-svp.xml
        
        def2-svpd.xml
        
        def2-tzvp-ecp.xml
        
        def2-tzvp.xml
        
        def2-tzvpd.xml
        
        def2-tzvpp-ecp.xml
        
        def2-tzvpp.xml
        
        def2-tzvppd.xml
        
        optaux-aug-cc-pvdz.xml
        
        optaux-aug-cc-pvqz.xml
        
        optaux-aug-cc-pvtz.xml
        
        ubecp.xml
        
        ubecppol.xml
        
        ubecppoldiff.xml
        
        ubecppoldiff_s.xml
      - benchmark/
        
        Geometries/
        
        Aromatic_hydrocarbons/
        
        Anthracene.xyz
        
        Benzene.xyz
        
        Decacene.xyz
        
        Heptacene.xyz
        
        Hexacene.xyz
        
        Naphthalene.xyz
        
        Nonacene.xyz
        
        Octacene.xyz
        
        Pentacene.xyz
        
        Tetracene.xyz
        
        Geometries_ThielSet/
        
        aldehydes_ketones_and_amides/
        
        acetamide.xyz
        
        acetone.xyz
        
        benzoquinone.xyz
        
        formaldehyde.xyz
        
        formamide.xyz
        
        propanamide.xyz
        
        aromatic_hydrocarbons_and_heterocycles/
        
        benzene.xyz
        
        furan.xyz
        
        imidazole.xyz
        
        naphthalene.xyz
        
        pyrazine.xyz
        
        pyridazine.xyz
        
        pyridine.xyz
        
        pyrimidine.xyz
        
        pyrrole.xyz
        
        tetrazine.xyz
        
        triazine.xyz
        
        nucleobases/
        
        adenine.xyz
        
        cytosine.xyz
        
        thymine.xyz
        
        uracil.xyz
        
        unsaturated_aliphatic_hydrocarbons/
        
        butadiene.xyz
        
        cyclopentadiene.xyz
        
        cyclopropene.xyz
        
        ethene.xyz
        
        hexatriene.xyz
        
        norbornadiene.xyz
        
        octatetraene.xyz
        
        xtp_benchmark
      - ecps/
        
        CRENBL_ECP.xml
        
        ECP2SDF.xml
        
        SBKJC_ECP.xml
        
        corelevels.xml
        
        def2-ecp.xml
        
        ecp.xml
      - xml/
        
        apdft.xml
        
        coupling.xml
        
        densityanalysis.xml
        
        dftgwbse.xml
        
        diabatization.xml
        
        eanalyze.xml
        
        einternal.xml
        
        eqm.xml
        
        excitoncoupling.xml
        
        gencube.xml
        
        gpu_benchmark.xml
        
        ianalyze.xml
        
        iexcitoncl.xml
        
        iqm.xml
        
        kmclifetime.xml
        
        kmcmultiple.xml
        
        log2mps.xml
        
        mapchecker.xml
        
        mol2orb.xml
        
        molpol.xml
        
        neighborlist.xml
        
        orb2fchk.xml
        
        orb2mol.xml
        
        partialcharges.xml
        
        qmmm.xml
        
        spectrum.xml
        
        subpackages/
        
        bsecoupling.xml
        
        dftcoupling.xml
        
        dftpackage.xml
        
        esp2multipole.xml
        
        gwbse.xml
        
        localize.xml
        
        polar.xml
        
        region.xml
        
        statetracker.xml
        
        vaverage.xml

votca-common-xtp-2024-1.fc39 in Fedora 39

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