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votca-xtp-tutorials-2024.2-1.fc41 RPM for noarch

From Fedora 41 for x86_64 / v

Name: votca-xtp-tutorials Distribution: Fedora Project
Version: 2024.2 Vendor: Fedora Project
Release: 1.fc41 Build date: Sun Sep 29 23:50:08 2024
Group: Unspecified Build host: buildvm-x86-26.iad2.fedoraproject.org
Size: 60712283 Source RPM: votca-2024.2-1.fc41.src.rpm
Packager: Fedora Project
Url: http://www.votca.org
Summary: Architecture independent xtp tutorial files for VOTCA
 
VOTCA is a software package which focuses on the analysis of molecular
dynamics data, the development of systematic coarse-graining techniques as
well as methods used for simulating microscopic charge (and exciton) transport
in disordered semiconductors.

This package contains architecture independent xtp tutorial files
for the VOTCA package.

Provides

Requires

License

Apache-2.0

Changelog

* Sun Sep 29 2024 Christoph Junghans <junghans@votca.org> - 2024.2-1
  - Version bump to v2024.2 (bug #2315578)
* Wed Jul 24 2024 Miroslav Suchý <msuchy@redhat.com> - 2024.1-2
  - convert license to SPDX
* Sat Jul 20 2024 Christoph Junghans <junghans@votca.org> - 2024.1-1
  - Version bump to v2024.1 (bug #2298540)
* Sat Jul 20 2024 Fedora Release Engineering <releng@fedoraproject.org> - 2024-3
  - Rebuilt for https://fedoraproject.org/wiki/Fedora_41_Mass_Rebuild
* Thu Feb 01 2024 Christoph Junghans <junghans@votca.org> - 2024-2
  - Rebuilt to gromacs-2024
* Wed Jan 24 2024 Christoph Junghans <junghans@votca.org> - 2024-1
  - Version bump to v2024 (bug#2260025)
* Thu Jan 18 2024 Jonathan Wakely <jwakely@redhat.com> - 2023-2
  - Rebuilt for Boost 1.83
* Thu Nov 16 2023 Christoph Junghans <junghans@votca.org> - 2023-1
  - Version bump to v2023
* Sun Nov 12 2023 Christoph Junghans <junghans@votca.org> - 2023~rc2-2
  - Rebuild for gromacs-2023
* Wed Jul 26 2023 Christoph Junghans <junghans@votca.org> - 2023~rc2-1
  - Version bump to v2023-rc.2
* Sat Jul 22 2023 Fedora Release Engineering <releng@fedoraproject.org> - 2023~rc1-3
  - Rebuilt for https://fedoraproject.org/wiki/Fedora_39_Mass_Rebuild
* Mon Feb 20 2023 Jonathan Wakely <jwakely@redhat.com> - 2023~rc1-2
  - Rebuilt for Boost 1.81
* Fri Feb 03 2023 Christoph Junghans <junghans@votca.org> - 2023-1
  - Version bump to v2023-rc.1 (bug #2166654)
* Sat Jan 21 2023 Fedora Release Engineering <releng@fedoraproject.org> - 2022.1-2
  - Rebuilt for https://fedoraproject.org/wiki/Fedora_38_Mass_Rebuild
* Wed Dec 21 2022 Christoph Junghans <junghans@votca.org> - 2022.1-1
  - Version bump to v2022.1
* Tue Nov 29 2022 Christoph Junghans <junghans@votca.org> - 2022-11
  - Rebuild for libxc again
* Thu Oct 27 2022 Mamoru TASAKA <mtasaka@fedoraproject.org> - 2022-10
  - Rebuild for new libxc
* Mon Oct 24 2022 Christoph Junghans <junghans@votca.org> - 2022-9
  - Rebuild for libxc-6.0.0

Files

/usr/share/votca/xtp-tutorials
/usr/share/votca/xtp-tutorials/GROMACS
/usr/share/votca/xtp-tutorials/GROMACS/KMC_Methane
/usr/share/votca/xtp-tutorials/GROMACS/KMC_Methane/GROMACS_KMC.ipynb
/usr/share/votca/xtp-tutorials/GROMACS/KMC_Methane/change_energy.py
/usr/share/votca/xtp-tutorials/GROMACS/KMC_Methane/lifetimes.xml
/usr/share/votca/xtp-tutorials/GROMACS/Methane
/usr/share/votca/xtp-tutorials/GROMACS/Methane/MD_FILES
/usr/share/votca/xtp-tutorials/GROMACS/Methane/MD_FILES/conf.gro
/usr/share/votca/xtp-tutorials/GROMACS/Methane/MD_FILES/topol.tpr
/usr/share/votca/xtp-tutorials/GROMACS/Methane/MP_FILES
/usr/share/votca/xtp-tutorials/GROMACS/Methane/MP_FILES/Methane_e.mps
/usr/share/votca/xtp-tutorials/GROMACS/Methane/MP_FILES/Methane_h.mps
/usr/share/votca/xtp-tutorials/GROMACS/Methane/MP_FILES/Methane_n.mps
/usr/share/votca/xtp-tutorials/GROMACS/Methane/MP_FILES/Methane_n2s1.mps
/usr/share/votca/xtp-tutorials/GROMACS/Methane/MP_FILES/Methane_s1.mps
/usr/share/votca/xtp-tutorials/GROMACS/Methane/QC_FILES
/usr/share/votca/xtp-tutorials/GROMACS/Methane/QC_FILES/methane.xyz
/usr/share/votca/xtp-tutorials/GROMACS/Methane/QMMM_GROMACS.ipynb
/usr/share/votca/xtp-tutorials/GROMACS/Methane/eqm.xml
/usr/share/votca/xtp-tutorials/GROMACS/Methane/iqm.xml
/usr/share/votca/xtp-tutorials/GROMACS/Methane/qmmm.xml
/usr/share/votca/xtp-tutorials/GROMACS/Methane/qmmm_mm.xml
/usr/share/votca/xtp-tutorials/GROMACS/Methane/system.xml
/usr/share/votca/xtp-tutorials/LAMMPS
/usr/share/votca/xtp-tutorials/LAMMPS/KMC_Thiophene
/usr/share/votca/xtp-tutorials/LAMMPS/KMC_Thiophene/LAMMPS_KMC.ipynb
/usr/share/votca/xtp-tutorials/LAMMPS/KMC_Thiophene/state.hdf5
/usr/share/votca/xtp-tutorials/LAMMPS/KMC_Thiophene/system.xml
/usr/share/votca/xtp-tutorials/LAMMPS/Thiophene
/usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/MD_FILES
/usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/MD_FILES/MD_Input
/usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/MD_FILES/MD_Input/molecule_in_vacuum.data
/usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/MD_FILES/MD_Input/molecule_in_vacuum.in
/usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/MD_FILES/MD_Input/molecule_in_vacuum.in.init
/usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/MD_FILES/MD_Input/molecule_in_vacuum.in.output
/usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/MD_FILES/MD_Input/molecule_in_vacuum.in.run
/usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/MD_FILES/MD_Input/molecule_in_vacuum.in.settings
/usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/MD_FILES/newfile.data
/usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/MD_FILES/traj.dump
/usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/MP_FILES
/usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/MP_FILES/GS_chelpg
/usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/MP_FILES/GS_chelpg/log2mps.xml
/usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/MP_FILES/GS_chelpg/molpol.xml
/usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/MP_FILES/GS_chelpg/polar.xml
/usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/MP_FILES/GS_chelpg/system.gbw
/usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/MP_FILES/GS_chelpg/system.inp
/usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/MP_FILES/GS_chelpg/system.log
/usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/MP_FILES/GS_chelpg/system.pc_chelpg
/usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/MP_FILES/GS_chelpg/system.prop
/usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/MP_FILES/GS_chelpg/system.vpot
/usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/MP_FILES/GS_chelpg/system_property.txt
/usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/MP_FILES/GS_chelpg/thiophene_n-pol.mps
/usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/MP_FILES/GS_chelpg/thiophene_n.mps
/usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/MP_FILES/electron_chelpg
/usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/MP_FILES/electron_chelpg/log2mps.xml
/usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/MP_FILES/electron_chelpg/molpol.xml
/usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/MP_FILES/electron_chelpg/polar.xml
/usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/MP_FILES/electron_chelpg/system.gbw
/usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/MP_FILES/electron_chelpg/system.inp
/usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/MP_FILES/electron_chelpg/system.log
/usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/MP_FILES/electron_chelpg/system.pc_chelpg
/usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/MP_FILES/electron_chelpg/system.prop
/usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/MP_FILES/electron_chelpg/system.vpot
/usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/MP_FILES/electron_chelpg/system_property.txt
/usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/MP_FILES/electron_chelpg/thiophene_e-pol.mps
/usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/MP_FILES/electron_chelpg/thiophene_e.mps
/usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/MP_FILES/hole_chelpg
/usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/MP_FILES/hole_chelpg/log2mps.xml
/usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/MP_FILES/hole_chelpg/molpol.xml
/usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/MP_FILES/hole_chelpg/polar.xml
/usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/MP_FILES/hole_chelpg/system.gbw
/usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/MP_FILES/hole_chelpg/system.inp
/usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/MP_FILES/hole_chelpg/system.log
/usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/MP_FILES/hole_chelpg/system.pc_chelpg
/usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/MP_FILES/hole_chelpg/system.prop
/usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/MP_FILES/hole_chelpg/system.vpot
/usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/MP_FILES/hole_chelpg/system_property.txt
/usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/MP_FILES/hole_chelpg/thiophene_h-pol.mps
/usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/MP_FILES/hole_chelpg/thiophene_h.mps
/usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/MP_FILES/thiophene_e.mps
/usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/MP_FILES/thiophene_h.mps
/usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/MP_FILES/thiophene_n.mps
/usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/QC_FILES
/usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/GS_opt
/usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/GS_opt/system.engrad
/usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/GS_opt/system.gbw
/usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/GS_opt/system.inp
/usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/GS_opt/system.log
/usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/GS_opt/system.opt
/usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/GS_opt/system.prop
/usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/GS_opt/system.trj
/usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/GS_opt/system.xyz
/usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/GS_opt/system_property.txt
/usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/REORG
/usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/REORG/Reorg_summary.csv
/usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/REORG/eGEO
/usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/REORG/eGEO/electron
/usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/REORG/eGEO/electron/system.gbw
/usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/REORG/eGEO/electron/system.inp
/usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/REORG/eGEO/electron/system.log
/usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/REORG/eGEO/electron/system.prop
/usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/REORG/eGEO/electron/system_property.txt
/usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/REORG/eGEO/neutral
/usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/REORG/eGEO/neutral/system.gbw
/usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/REORG/eGEO/neutral/system.inp
/usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/REORG/eGEO/neutral/system.log
/usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/REORG/eGEO/neutral/system.prop
/usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/REORG/eGEO/neutral/system_property.txt
/usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/REORG/eGEO/system.xyz
/usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/REORG/hGEO
/usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/REORG/hGEO/hole
/usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/REORG/hGEO/hole/system.gbw
/usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/REORG/hGEO/hole/system.inp
/usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/REORG/hGEO/hole/system.log
/usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/REORG/hGEO/hole/system.prop
/usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/REORG/hGEO/hole/system_property.txt
/usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/REORG/hGEO/neutral
/usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/REORG/hGEO/neutral/system.gbw
/usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/REORG/hGEO/neutral/system.inp
/usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/REORG/hGEO/neutral/system.log
/usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/REORG/hGEO/neutral/system.prop
/usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/REORG/hGEO/neutral/system_property.txt
/usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/REORG/hGEO/system.xyz
/usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/REORG/nGEO
/usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/REORG/nGEO/electron
/usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/REORG/nGEO/electron/system.gbw
/usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/REORG/nGEO/electron/system.inp
/usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/REORG/nGEO/electron/system.log
/usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/REORG/nGEO/electron/system.prop
/usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/REORG/nGEO/electron/system_property.txt
/usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/REORG/nGEO/hole
/usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/REORG/nGEO/hole/system.gbw
/usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/REORG/nGEO/hole/system.inp
/usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/REORG/nGEO/hole/system.log
/usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/REORG/nGEO/hole/system.prop
/usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/REORG/nGEO/hole/system_property.txt
/usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/REORG/nGEO/neutral
/usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/REORG/nGEO/neutral/system.gbw
/usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/REORG/nGEO/neutral/system.inp
/usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/REORG/nGEO/neutral/system.log
/usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/REORG/nGEO/neutral/system.prop
/usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/REORG/nGEO/neutral/system_property.txt
/usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/REORG/nGEO/system.xyz
/usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/electrom_opt
/usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/electrom_opt/system.engrad
/usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/electrom_opt/system.gbw
/usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/electrom_opt/system.inp
/usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/electrom_opt/system.log
/usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/electrom_opt/system.opt
/usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/electrom_opt/system.prop
/usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/electrom_opt/system.trj
/usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/electrom_opt/system.xyz
/usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/electrom_opt/system_property.txt
/usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/hole_opt
/usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/hole_opt/system.engrad
/usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/hole_opt/system.gbw
/usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/hole_opt/system.inp
/usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/hole_opt/system.log
/usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/hole_opt/system.opt
/usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/hole_opt/system.prop
/usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/hole_opt/system.trj
/usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/hole_opt/system.xyz
/usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/hole_opt/system_property.txt
/usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/thiophene_e.xyz
/usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/thiophene_h.xyz
/usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/QC_FILES/thiophene_n.xyz
/usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/QMMM_LAMMPS.ipynb
/usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/eqm.xml
/usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/iqm.xml
/usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/qmmm.jobs
/usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/qmmm.xml
/usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/qmmm_mm.xml
/usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/system.xml
/usr/share/votca/xtp-tutorials/LICENSE
/usr/share/votca/xtp-tutorials/README.rst
/usr/share/votca/xtp-tutorials/clean_notebooks.sh
/usr/share/votca/xtp-tutorials/pyxtp
/usr/share/votca/xtp-tutorials/pyxtp/files_examples
/usr/share/votca/xtp-tutorials/pyxtp/files_examples/MP_FILES
/usr/share/votca/xtp-tutorials/pyxtp/files_examples/MP_FILES/Methane_e.mps
/usr/share/votca/xtp-tutorials/pyxtp/files_examples/MP_FILES/Methane_h.mps
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Fabrice Bellet, Sun Oct 27 02:54:38 2024