The radiation hydrodynamics simulations are currently isolated from other simulation tools. Output is written to openpmd conform hdf5. Those data should now be picked up by an electronic structure/MD calculator and, subsequently, atomistic signal generator, or directly by a continuum signal generator such as XRTS.
Tasks
[ ] Implement an API to (AI)MD tools (consider ASE)
[ ] Enable feeding of rad-hydro rho-T-p profiles into electronic structure/MD calculators.
[ ] openPMD extension for storage of MD + electronic structure data
[ ] Enable feeding electronic structure + MD data into signal generators (FEFF, Diffractors)
[ ] Prototype XRTS simulation from rad-hydro rho-T-p profiles with PlasmaXRTSCalculator
Outline
The radiation hydrodynamics simulations are currently isolated from other simulation tools. Output is written to openpmd conform hdf5. Those data should now be picked up by an electronic structure/MD calculator and, subsequently, atomistic signal generator, or directly by a continuum signal generator such as XRTS.
Tasks