Adding magres parsing and schema

Adding magres parser as per request of some users, Github issue. They have a database CCPNC with theoretical NMR data. This code is applied on top of CASTEP or QE to perform the NMR calculation, so we need to cover the workflow too.

  • Initial parser for magres + add MagneticShielding, MagneticSusceptibility, SpinSpinCoupling, ElectricFieldGradient in Calculation + add run.method.label for NMR.
  • Define properties.magnetic and add searchability for NMR and these properties.
  • Link between magres and CASTEP/QE (initially only CASTEP; devs are still working on QE-magres interface).
  • Can we use MagresView 2.0 for visualization in the atomic cell? See comment 15.01.2024.
  • Add testing:
    • At the electronic-parsers level
    • At the simulation-workflow level (not necessary, this is not a workflow as in the simulation defs, but rather a file-formatting)
    • At the normalization level
Edited Jan 22, 2024 by Jose Pizarro
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