siman:dev:new_calculation
Table of Contents
General scheme
In calc_manage.py: add() → add_calculation() → cl.actualize_set(), cl.check_kpoints(), cl.calculate_nbands(), cl.make_kpoints_file(), write_batch_body()
Magnetic and non-collinear calculations
Initialization of magnetic moments takes place:
cl.actualize_set(), see specific calculator class
Also see cl.calculate_nbands()
POSCAR or other input structure
core.structure.write_poscar()
INCAR or other input file
calculators.vasp.make_incar()
scheduler script, vasp run command
core.cluster_batch_script.write_batch_body()
siman/dev/new_calculation.txt · Last modified: 2025/03/31 11:32 by admin