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.
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Initial parser for magres + add MagneticShielding
,MagneticSusceptibility
,SpinSpinCoupling
,ElectricFieldGradient
in Calculation + addrun.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 useSee comment 15.01.2024.for visualization in the atomic cell?MagresView 2.0 -
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
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Edited by Jose Pizarro