Add Correlator CLI and defaults #388
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janus_core.processing.observables.blocks=1,points=1,averaging=1andupdate_frequency=1injanus_core.processing.correlator.Correlation.Velocity(all components, all atoms)md.py.Still a work in progress.
todo:
Currently this is example functionality
janus md \ --ensemble nve --struct tests/data/NaCl.cif \ --steps 10 --correlation-kwargs \ "{'vaf1': {'a': 'velocity', 'points': 10}, 'vaf_x': {'a': 'velocity', 'update_frequency': 2, 'points': 10, 'a_kwargs': {'components': ['x']}, 'b_kwargs': '.'}}"Syntax
it results in
cat NaCl-nve-T300.0-cor.dat vaf1: lags: [0.0, 1.0, 2.0, 3.0, 4.0, 5.0, 6.0, 7.0, 8.0, 9.0] value: [0.0005823628861742493, 0.0005829660336725057, 0.0005832862278350698, 0.0005833234400626741, 0.0005830778925578795, 0.0005825500577781349, 0.0005817406577431897, 0.0005806506631988626, 0.0005792812926375899, 0.0005776340111746314] vaf_x: lags: [0.0, 1.0, 2.0, 3.0, 4.0, 5.0] value: [0.0005445815119304412, 0.0005449602181734653, 0.0005449448511073212, 0.0005445360209632227, 0.0005437350402279519, 0.0005425439175493092]