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The run_spirit.py script that is created in the SpiritCalculation
https://github.com/JuDFTteam/aiida-spirit/blob/develop/aiida_spirit/calculations.py#L174
only works for LLG, the Depondt solver and may include the +z initialization of the spins.

This should be generalized to cover the other modes of spirit (MC, GNEB, HTST, MMF), solvers (HEUN, LBFGS_Atlas, LBFGS_OSO, RK4, SIB, VP, VP_OSO) and configurations (+/-z, random, pinning, skyrmion, hopfion, dw_skyrmion, spin_spiral, noise).

A reference for the differnet methods, solvers and configurations can be found in the spirit python API documentatoion.

Writing the couplings.txt input of the spirit calculation in

A tool is needed that allows to visualize the initial and final spin structures after the SpiritCalculation finished.
Maybe VFRendering is the right tool for this.

The SpiritCalculation always terminates with exit code 100 (ERROR_MISSING_OUTPUT_FILES) because the SpiritParser is not properly implemented yet.

• The comparison to the expected list of files in

  aiida-spirit/aiida_spirit/parsers.py

  Line 45 in a928f18

  if not set(files_expected) <= set(files_retrieved):

  does not work properly
• no parsing is done but the template code from the cookiecutter is still present

So far the parameters input node for a SpiritCalculation only accepts strings, e.g. {'llg_temperature': '50.0', 'external_field_normal': '0.0 0.0 1.0'}.

This should be generalized to work with numerical values and some type checking should be included to ensure consistency of the input (i.e. ensure that for vectors 3 values are given, warn when floats are used where integer are expected, ...).

So far the spirit parser only takes some basics. This should be improved. See also discussion in issue #4:

Other useful outputs might be:
For LLG (Dynamics) (meaning LLG with any solver that is not VP/LBFGS and direct_minimization=false)

Snapshots of the spin configuration at different time intervals

• Energies at different time intervals

For LLG (Minimization) (So we probably expect some metastable configurations)

• The profile/radius (thinking of Skyrmions)

• Topological charge

For GNEB

• The saddle point configuration/energies

• Energy barrier

For HTST

• All of the quantities in htst_info

• Eigenvalues/Eigenvectors (if non sparse calculation)

MC

• Critical temperatures (requires post processing, so maybe a bit out of scope)
• Ground state spin configuration (simulated annealing + final minimization with LLG) (How to control convergence?)