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In PR #280 the script generation adds the setting label description as comments. I think we need to go through them and change/update them. In many cases the labels defaults to the parameter keyword name.
parameters = {
'atom_charges': {0: 0.5, 1: 1.2, 2: -0.2}, # atom charges
'atom_selection': 'atom_index 0,1,2', # atom selection
'frames': (0, 10, 1), # Subset of frames to be selected (first, last, step size)
'output_files': ('OUTPUT_FILENAME', ['MDAFormat', 'ASCIIFormat']), # Output filename and formats (filename, [format, ...])
'running_mode': ('monoprocessor', 1), # running mode
'trajectory': 'INPUT_FILENAME.mdt', # MDANSE trajectory file
}
In the above example some more helpful text for the atom charges parameter would be useful.
The text was updated successfully, but these errors were encountered:
In PR #280 the script generation adds the setting label description as comments. I think we need to go through them and change/update them. In many cases the labels defaults to the parameter keyword name.
In the above example some more helpful text for the atom charges parameter would be useful.
The text was updated successfully, but these errors were encountered: