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.
The
run_spirit.pyscript that is created in the SpiritCalculationhttps://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.