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Merge pull request #130 from muon-spectroscopy-computational-project/…
…patrick/128_stopping_site_changes Refactor config parameters into UEP opt and read tools #128
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import yaml | ||
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def main(): | ||
with open("params.yaml") as f: | ||
existing_params = yaml.safe_load(f) | ||
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with open("incoming_params") as f: | ||
incoming_params = yaml.safe_load(f) | ||
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merged_params = {**existing_params, **incoming_params} | ||
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with open("params.yaml", "w") as f: | ||
yaml.safe_dump(merged_params, f) | ||
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if __name__ == "__main__": | ||
main() |
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####################################################### | ||
#CASTEP cell file: Si_clusters/uep/Si_uep_min_cluster_1.cell | ||
#Created using the Atomic Simulation Environment (ASE)# | ||
####################################################### | ||
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%BLOCK LATTICE_CART | ||
10.950902 0.000000 0.000000 | ||
0.000000 10.950902 -0.000000 | ||
0.000000 -0.000000 10.950902 | ||
%ENDBLOCK LATTICE_CART | ||
|
||
%BLOCK POSITIONS_ABS | ||
Si 0.000000 0.000000 0.000000 | ||
Si 4.106588 4.106588 1.368863 | ||
Si 2.737726 0.000000 2.737726 | ||
Si 4.106588 1.368863 4.106588 | ||
Si 0.000000 2.737726 2.737726 | ||
Si 1.368863 1.368863 1.368863 | ||
Si 1.368863 4.106588 4.106588 | ||
Si 2.737726 2.737726 0.000000 | ||
Si 0.000000 0.000000 5.475451 | ||
Si 4.106588 4.106588 6.844314 | ||
Si 2.737726 0.000000 8.213177 | ||
Si 4.106588 1.368863 9.582039 | ||
Si 0.000000 2.737726 8.213177 | ||
Si 1.368863 1.368863 6.844314 | ||
Si 1.368863 4.106588 9.582039 | ||
Si 2.737726 2.737726 5.475451 | ||
Si 0.000000 5.475451 0.000000 | ||
Si 4.106588 9.582039 1.368863 | ||
Si 2.737726 5.475451 2.737726 | ||
Si 4.106588 6.844314 4.106588 | ||
Si 0.000000 8.213177 2.737726 | ||
Si 1.368863 6.844314 1.368863 | ||
Si 1.368863 9.582039 4.106588 | ||
Si 2.737726 8.213177 0.000000 | ||
Si 0.000000 5.475451 5.475451 | ||
Si 4.106588 9.582039 6.844314 | ||
Si 2.737726 5.475451 8.213177 | ||
Si 4.106588 6.844314 9.582039 | ||
Si 0.000000 8.213177 8.213177 | ||
Si 1.368863 6.844314 6.844314 | ||
Si 1.368863 9.582039 9.582039 | ||
Si 2.737726 8.213177 5.475451 | ||
Si 5.475451 0.000000 0.000000 | ||
Si 9.582039 4.106588 1.368863 | ||
Si 8.213177 0.000000 2.737726 | ||
Si 9.582039 1.368863 4.106588 | ||
Si 5.475451 2.737726 2.737726 | ||
Si 6.844314 1.368863 1.368863 | ||
Si 6.844314 4.106588 4.106588 | ||
Si 8.213177 2.737726 0.000000 | ||
Si 5.475451 0.000000 5.475451 | ||
Si 9.582039 4.106588 6.844314 | ||
Si 8.213177 0.000000 8.213177 | ||
Si 9.582039 1.368863 9.582039 | ||
Si 5.475451 2.737726 8.213177 | ||
Si 6.844314 1.368863 6.844314 | ||
Si 6.844314 4.106588 9.582039 | ||
Si 8.213177 2.737726 5.475451 | ||
Si 5.475451 5.475451 0.000000 | ||
Si 9.582039 9.582039 1.368863 | ||
Si 8.213177 5.475451 2.737726 | ||
Si 9.582039 6.844314 4.106588 | ||
Si 5.475451 8.213177 2.737726 | ||
Si 6.844314 6.844314 1.368863 | ||
Si 6.844314 9.582039 4.106588 | ||
Si 8.213177 8.213177 0.000000 | ||
Si 5.475451 5.475451 5.475451 | ||
Si 9.582039 9.582039 6.844314 | ||
Si 8.213177 5.475451 8.213177 | ||
Si 9.582039 6.844314 9.582039 | ||
Si 5.475451 8.213177 8.213177 | ||
Si 6.844314 6.844314 6.844314 | ||
Si 6.844314 9.582039 9.582039 | ||
Si 8.213177 8.213177 5.475451 | ||
H:nu 2.737259 2.736006 2.738945 | ||
%ENDBLOCK POSITIONS_ABS | ||
|
||
%BLOCK SPECIES_GAMMA | ||
radsectesla | ||
H:nu 851615456.5978916 | ||
%ENDBLOCK SPECIES_GAMMA | ||
|
||
%BLOCK SPECIES_MASS | ||
AMU | ||
H:nu 0.1134289259 | ||
%ENDBLOCK SPECIES_MASS | ||
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||
KPOINT_MP_GRID: 1 1 1 | ||
FIX_ALL_CELL: True |
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