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PaNOSC-ViNYL / workshop2020

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Tutorial on sample relaxation with ASE #3

Open CFGrote opened 4 years ago

CFGrote commented 4 years ago

Write a jupyter notebook that demonstrates how to generate a sample for

with ASE.

The following workflow should be realized:

  1. The user supplies a sample geometry as a .cif file
  2. The sample is loaded
  3. Run a simple relaxation with a DFT or FFMD calculator in ASE.
  4. Deposit the relaxed structure on the NOMAD database (make an account for ViNYL)
  5. Convert the relaxed structure into format required by the subsequent simulation step (either neutron scattering or x-ray absorption)
  6. A signal is simulated
  7. The signal is fed into data analysis
mads-bertelsen commented 4 years ago

This is a great capability and nice workflow to establish. McStas would currently only be able to do this for powder samples using the Isotropic_Sqw component. It may be interesting to work on a component capable of this for single crystals (not in this workshop)

shervin86 commented 4 years ago
  1. this step is the same as the one addressed by @mads-bertelsen (ASE -> McStas) for neutrons