votca-xtp-tutorials-2024.2-1.fc41 in Fedora 41
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Package Info
🠗 Changelog
🠗 Dependencies
🠗 Provides
🠗 Files
Changelog
| Date | Author | Change |
|---|---|---|
| 2024-09-29 | Christoph Junghans <junghans at votca dot org> - 2024.2-1 | - Version bump to v2024.2 (bug #2315578) |
| 2024-07-24 | Miroslav Suchý <msuchy at redhat dot com> - 2024.1-2 | - convert license to SPDX |
| 2024-07-20 | Christoph Junghans <junghans at votca dot org> - 2024.1-1 | - Version bump to v2024.1 (bug #2298540) |
| 2024-07-20 | Fedora Release Engineering <releng at fedoraproject dot org> - 2024-3 | - Rebuilt for https://fedoraproject.org/wiki/Fedora_41_Mass_Rebuild |
| 2024-02-01 | Christoph Junghans <junghans at votca dot org> - 2024-2 | - Rebuilt to gromacs-2024 |
| 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 |
Dependencies
- votca = 2024.2-1.fc41
Provides
- votca-xtp-tutorials
Files
- usr/
- share/
- votca/
- xtp-tutorials/
- GROMACS/
- KMC_Methane/
- GROMACS_KMC.ipynb
- change_energy.py
- lifetimes.xml
- Methane/
- MD_FILES/
- conf.gro
- topol.tpr
- MP_FILES/
- Methane_e.mps
- Methane_h.mps
- Methane_n.mps
- Methane_n2s1.mps
- Methane_s1.mps
- QC_FILES/
- methane.xyz
- QMMM_GROMACS.ipynb
- eqm.xml
- iqm.xml
- qmmm.xml
- qmmm_mm.xml
- system.xml
- MD_FILES/
- KMC_Methane/
- LAMMPS/
- KMC_Thiophene/
- LAMMPS_KMC.ipynb
- state.hdf5
- system.xml
- Thiophene/
- MD_FILES/
- MD_Input/
- molecule_in_vacuum.data
- molecule_in_vacuum.in
- molecule_in_vacuum.in.init
- molecule_in_vacuum.in.output
- molecule_in_vacuum.in.run
- molecule_in_vacuum.in.settings
- newfile.data
- traj.dump
- MD_Input/
- MP_FILES/
- GS_chelpg/
- log2mps.xml
- molpol.xml
- polar.xml
- system.gbw
- system.inp
- system.log
- system.pc_chelpg
- system.prop
- system.vpot
- system_property.txt
- thiophene_n-pol.mps
- thiophene_n.mps
- electron_chelpg/
- log2mps.xml
- molpol.xml
- polar.xml
- system.gbw
- system.inp
- system.log
- system.pc_chelpg
- system.prop
- system.vpot
- system_property.txt
- thiophene_e-pol.mps
- thiophene_e.mps
- hole_chelpg/
- log2mps.xml
- molpol.xml
- polar.xml
- system.gbw
- system.inp
- system.log
- system.pc_chelpg
- system.prop
- system.vpot
- system_property.txt
- thiophene_h-pol.mps
- thiophene_h.mps
- thiophene_e.mps
- thiophene_h.mps
- thiophene_n.mps
- GS_chelpg/
- QC_FILES/
- GS_opt/
- system.engrad
- system.gbw
- system.inp
- system.log
- system.opt
- system.prop
- system.trj
- system.xyz
- system_property.txt
- REORG/
- Reorg_summary.csv
- eGEO/
- electron/
- system.gbw
- system.inp
- system.log
- system.prop
- system_property.txt
- neutral/
- system.gbw
- system.inp
- system.log
- system.prop
- system_property.txt
- system.xyz
- electron/
- hGEO/
- hole/
- system.gbw
- system.inp
- system.log
- system.prop
- system_property.txt
- neutral/
- system.gbw
- system.inp
- system.log
- system.prop
- system_property.txt
- system.xyz
- hole/
- nGEO/
- electron/
- system.gbw
- system.inp
- system.log
- system.prop
- system_property.txt
- hole/
- system.gbw
- system.inp
- system.log
- system.prop
- system_property.txt
- neutral/
- system.gbw
- system.inp
- system.log
- system.prop
- system_property.txt
- system.xyz
- electron/
- electrom_opt/
- system.engrad
- system.gbw
- system.inp
- system.log
- system.opt
- system.prop
- system.trj
- system.xyz
- system_property.txt
- hole_opt/
- system.engrad
- system.gbw
- system.inp
- system.log
- system.opt
- system.prop
- system.trj
- system.xyz
- system_property.txt
- thiophene_e.xyz
- thiophene_h.xyz
- thiophene_n.xyz
- GS_opt/
- QMMM_LAMMPS.ipynb
- eqm.xml
- iqm.xml
- qmmm.jobs
- qmmm.xml
- qmmm_mm.xml
- system.xml
- MD_FILES/
- KMC_Thiophene/
- LICENSE
- README.rst
- clean_notebooks.sh
- pyxtp/
- files_examples/
- MP_FILES/
- Methane_e.mps
- Methane_h.mps
- Methane_n.mps
- Methane_n2s1.mps
- Methane_s1.mps
- dftgwbse.xml
- mapchecker.xml
- methane.orb
- methane.xyz
- methane_summary.xml
- state.hdf5
- system.xml
- MP_FILES/
- geometry_optimization.ipynb
- scripts/
- run_energy.py
- run_gradient.py
- run_mapchecker.py
- run_optimization.py
- single_point.ipynb
- files_examples/
- tools/
- dftgwbse_CH4/
- DFTGWBSE_ENERGY.ipynb
- dftgwbse2.xml
- methane.xyz
- pyxtp/
- PYXTP.ipynb
- dftgwbse_CH4/
- GROMACS/
- xtp-tutorials/
- votca/
- share/
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