Carsten Fortmann-Grote
Carsten Fortmann-Grote
Perform a complete experiment simulation and compare to experimental data
Add tests that check if certain simulations always produce the same numbers, if possible based compare to first principle and/or experimental results.
Workflow that couples rad-hydro to DFT to FEFF
- [ ] doc - [ ] specify atoms in sample file - [ ] store header information from output files in results - [ ] run test based on...
- [ ] Make a Geometry class to represent crystfel geometry files - [ ] Implement .save() methods on Geometry and PhotonBeamParameters classes which write params/geom and params/beam datasets in...
this script: from SimEx import PlasmaXRTSCalculatorParameters from SimEx import PlasmaXRTSCalculator parameters = PlasmaXRTSCalculatorParameters( elements=[['Be', 1, -1]], # Stochiometry and partial charges photon_energy=4960.0, # [eV] scattering_angle=30.0, # [deg] electron_temperature=13.0, # [eV/kB]...
So far, the XRTS calculator calculates a scattering spectrum from given plasma parameters (electron density, atomic species, average ionization, electron temperature, ion temperature. The scattering spectrum can then be convoluted...
- [ ] Provide general information about parallel execution in the manual - [ ] Add specific information pertaining to parallel execution to each relevant calculator class - [ ]...
e.g. on max-exflg001, max-display, building of singfel fails in cuda step.
- [x] Docker image has issues on lcls/stanford cluster - [ ] Genesis calculator - [ ] HZDR code for new singfel brainstorm - [ ] Cretin code (S. Hau-Riege)...