86 lines
2.1 KiB
JSON
86 lines
2.1 KiB
JSON
{
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"#description": "template runfile for angle scans of molecules (i.e., clusters defined in a molecule file)",
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"project": {
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"__module__": "pmsco.projects.demo.molecule",
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"__class__": "MoleculeProject",
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"job_name": "molecule0001",
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"job_tags": [],
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"description": "",
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"mode": "single",
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"directories": {
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"data": "",
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"output": ""
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},
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"keep_files": [
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"cluster",
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"model",
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"scan",
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"report",
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"population"
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],
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"keep_best": 10,
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"keep_levels": 1,
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"time_limit": 24,
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"log_file": "",
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"log_level": "WARNING",
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"cluster_generator": {
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"__class__": "MoleculeFileCluster",
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"atom_types": {
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"A": "N",
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"B": "Ni"
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},
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"model_dict": {
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"dAB": "dNNi",
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"th": "pNNi",
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"ph": "aNNi"
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}
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},
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"cluster_file": "TODO",
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"emitter_file": "TODO",
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"atomic_scattering_factory": "InternalAtomicCalculator",
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"multiple_scattering_factory": "EdacCalculator",
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"model_space": {
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"zsurf": {
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"start": 1.5,
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"min": 0.5,
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"max": 2.0,
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"step": 0.25
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},
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"Texp": {"start": 300.0},
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"Tdeb": {"start": 100.0},
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"V0": {"start": 10.0},
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"rmax": {"start": 50.0},
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"ares": {"start": 5.0},
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"distm": {"start": 5.0},
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"wdom1": {"start": 1.0},
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"wdom2": {"start": 1.0}
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},
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"domains": [
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{"xrot": 0.0, "yrot": 0.0, "zrot": 0.0},
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{"xrot": 0.0, "yrot": 0.0, "zrot": 120.0},
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{"xrot": 0.0, "yrot": 0.0, "zrot": 240.0}
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],
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"scans": [
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{
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"__class__": "HoloScanCreator",
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"filename": "${project}/molecule.etpi",
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"emitter": "N",
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"initial_state": "1s",
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"generator": "pmsco.data.holo_grid",
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"generator_args": {
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"theta_start": 90,
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"theta_step": 1
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},
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"other_positions": {"e": 250, "a": 0}
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}
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],
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"optimizer_params": {
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"pop_size": 0,
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"seed_file": "",
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"seed_limit": 0,
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"recalc_seed": true,
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"table_file": ""
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}
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}
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}
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