votca / xtp-tutorials Goto Github PK
View Code? Open in Web Editor NEWVOTCA-XTP spectroscopy and carrier/excitation calculation tutorial
xtp-tutorials's Issues
Sphinx warnings
/home/junghans/votca/build/sphinx/xtp-tutorials/HOW_TO_PREPARE_INPUTS.rst: WARNING: document isn't included in any toctree
/home/junghans/votca/build/sphinx/xtp-tutorials/TUTORIAL.rst: WARNING: document isn't included in any toctree
Update tutorial
Update tutorial according to changes introduced up to votca/xtp@c8fc9bd
Move the tutorial to a jupyter notebook
Replace the run.sh files for jupyter notebook
TODO:
- Create Jupyter notebooks
- Invoke the previous test from CMake
- Convert the notebooks to rst automatically using nbsphinx
- Integrate the tutorial to the website
dead links on website
https://www.votca.org/mapchecker.html from https://www.votca.org/xtp-tutorials/QMMM_GROMACS.html
https://www.votca.org/eanalyze.html from https://www.votca.org/xtp-tutorials/LAMMPS_KMC.html
https://www.votca.org/ianalyze.html from https://www.votca.org/xtp-tutorials/LAMMPS_KMC.html
https://www.votca.org/eqm.html from https://www.votca.org/xtp-tutorials/QMMM_GROMACS.html
Add CMake Build system
Error when running example
When running the example at xtp-tutorials/tools/dftgwbse_CH4, I get the following error:
.. ... 2019-2-13 12:50:12 Electric Dipole is[e*bohr]:
dx=-2.87142264072e-05
dy=0.000595136421014
dz=0.000425607370249
... ... Writing result to system_dft.orb
... ... Parsing DFT data from system.log and system.gbw
... ... Readingsystem.log failed
(END)
There are not Readingsystem.log file.
Introduce constant for neighborlist
The default constant property for the neighborlist calculation is going to be remove, see votca/xtp#508. We need to manually set it in the QMMM tutorials
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