Adding nmr workflow #6
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ladinesa
reviewed
Jan 17, 2024
Defined MagneticOutputs in general.py
ladinesa
reviewed
Jan 17, 2024
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My bad. Please, disregard the changes before: I think this workflow makes more sense to be defined in the parsers. Per se, this is a file-format grouping NMR outputs from CASTEP / QE GIPAW, so I would use the utils in the electronic-parsers to handle this situation. As you can see now, I am only defining the |
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Due to its simplicity now, I think I will simply merge this into #3 We keep the discussion in there. |
JosePizarro3
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2-general-base-classes-for-workflows
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* Added MagneticOutputs in general.py * Added more imports for usage in __init__
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* Added MagneticOutputs in general.py * Added more imports for usage in __init__
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* Added MagneticOutputs in general.py * Added more imports for usage in __init__
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* Added base classes for DFTMethod and DFTOutputs, and for GWOutputs * Reformatted and using inheritance gw.py * Added TBOutputs and DMFTOutputs to general.py Reformatted dmft.py * Added BeyondDFT2Tasks base class and MaxEntOutputs in general.py Reformatted and inheritance in maxent.py * Reformatted xs.py and photon_polarization.py * Changed inheritance by composition Reformat tb.py * Added composition to XS workflow * Defining ElectronicStructureOutputs for generic complex workflows * Fix bug name * Fixing XS and tests * Changed name to electronic workflows to add Plus * Fix testing * Generalize method in BeyondDFT class * Improved extraction of workflow_name * Adding nmr workflow (#6) * Added MagneticOutputs in general.py * Added more imports for usage in __init__ * Fix testing
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@ladinesa I would like to add these changes to the #3 so that I can merge everything together at once with the central nomad. Sorry for the mess, I was careless and worked in the same branch there regarding normalization.
Closes #1