112 lines
2.5 KiB
JSON
112 lines
2.5 KiB
JSON
{
|
|
"#comment": "keys starting with a non-alphabetic character are treated as a comment",
|
|
"schedule": {
|
|
"__module__": "pmsco.schedule",
|
|
"__class__": "PsiRaSchedule",
|
|
"tasks": 1,
|
|
"nodes": 1,
|
|
"wall_time": "1:00",
|
|
"manual": true,
|
|
"enabled": true,
|
|
"overwrite_job_dir": true
|
|
},
|
|
"project": {
|
|
"__module__": "pmsco.projects.twoatom.twoatom",
|
|
"__class__": "TwoatomProject",
|
|
"job_name": "twoatom0001",
|
|
"job_tags": {},
|
|
"description": "",
|
|
"mode": "single",
|
|
"directories": {
|
|
"data": "",
|
|
"output": "${work}/${job_name}"
|
|
},
|
|
"keep_files": [
|
|
"all",
|
|
"cluster",
|
|
"model",
|
|
"scan",
|
|
"report",
|
|
"population"
|
|
],
|
|
"keep_best": 10,
|
|
"keep_levels": 1,
|
|
"time_limit": 24,
|
|
"log_file": "",
|
|
"log_level": "WARNING",
|
|
"cluster_generator": {
|
|
"__class__": "TwoatomCluster",
|
|
"atom_types": {
|
|
"A": "N",
|
|
"B": "Ni"
|
|
},
|
|
"model_dict": {
|
|
"dAB": "dNNi",
|
|
"th": "pNNi",
|
|
"ph": "aNNi"
|
|
}
|
|
},
|
|
"atomic_scattering_factory": "InternalAtomicCalculator",
|
|
"multiple_scattering_factory": "EdacCalculator",
|
|
"model_space": {
|
|
"dNNi": {
|
|
"start": 2.109,
|
|
"min": 2.0,
|
|
"max": 2.25,
|
|
"step": 0.05
|
|
},
|
|
"pNNi": {
|
|
"start": 15.0,
|
|
"min": 0.0,
|
|
"max": 30.0,
|
|
"step": 1.0
|
|
},
|
|
"V0": {
|
|
"start": 21.966,
|
|
"min": 15.0,
|
|
"max": 25.0,
|
|
"step": 1.0
|
|
},
|
|
"Zsurf": {
|
|
"start": 1.449,
|
|
"min": 0.5,
|
|
"max": 2.0,
|
|
"step": 0.25
|
|
}
|
|
},
|
|
"domains": [
|
|
{
|
|
"default": 0.0
|
|
}
|
|
],
|
|
"scans": [
|
|
{
|
|
"__class__": "HoloScanCreator",
|
|
"filename": "${project}/twoatom_demo.etpi",
|
|
"emitter": "N",
|
|
"initial_state": "1s",
|
|
"generator": "pmsco.data.holo_grid",
|
|
"generator_args": {
|
|
"theta_start": 90,
|
|
"theta_step": 1,
|
|
"theta_range": 90,
|
|
"phi_start": 0,
|
|
"phi_range": 360,
|
|
"phi_refinement": 1
|
|
},
|
|
"other_positions": {"e": 250, "a": 0},
|
|
"modulation_func": "pmsco.data.calc_modfunc_loess",
|
|
"modulation_args": {"smth": 0.5},
|
|
"rfactor_func": "pmsco.data.square_diff_rfactor"
|
|
}
|
|
],
|
|
"optimizer_params": {
|
|
"pop_size": 0,
|
|
"seed_file": "",
|
|
"seed_limit": 0,
|
|
"recalc_seed": true,
|
|
"table_file": ""
|
|
}
|
|
}
|
|
}
|