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License: MIT License
AiiDA plugin for the spirit code
License: MIT License
Writing the couplings.txt
input of the spirit calculation in
aiida-spirit/aiida_spirit/calculations.py
Line 161 in a928f18
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.
aiida-spirit/aiida_spirit/parsers.py
Line 45 in a928f18
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.
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