Closed wangzyphysics closed 6 months ago
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4 calypso related ops have been added:
prep_caly_input.py
: prep the input file of calypso according to the given List[List[dict]].collect_run_caly.py
: make calypso run to generate structures depend oninput.dat
in the beginning, and other steps run depend oninput.dat
,results/
,step
,POSCAR_*
,OUTCAR_*
andCONTCAR_*
.prep_run_dp_optim.py
: make structure optimization with dp.run_caly_model_devi.py
: make model deviation calculation of selected trajectory frames.And 4 ops compose 2 superpos: The superop
caly_evo_step.py
consists of the second and third op. The super opprep_run_calypso.py
consists of the first op, the supercaly_evo_step.py
and the forth op.