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Allow to use more than the LLG method in spirit #7

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PhilippRue opened this issue May 18, 2021 · 0 comments
Open

Allow to use more than the LLG method in spirit #7

PhilippRue opened this issue May 18, 2021 · 0 comments
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enhancement New feature or request

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@PhilippRue
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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.
@PhilippRue PhilippRue added the enhancement New feature or request label May 18, 2021
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