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Writing the couplings.txt input of the spirit calculation in

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?)

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, ...).

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 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.