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Add two band types in JSON output #1100

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merged 1 commit into from
Feb 2, 2018
Merged

Add two band types in JSON output #1100

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4 changes: 4 additions & 0 deletions aiida/orm/data/array/bands.py
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Original file line number Diff line number Diff line change
Expand Up @@ -448,9 +448,11 @@ def _get_bandplot_data(self, cartesian, prettify_format=None, join_symbol=None,
if len(stored_bands.shape) == 2:
bands = stored_bands
band_type_idx = numpy.array([0]*stored_bands.shape[1])
two_band_types = False
elif len(stored_bands.shape) == 3:
bands = numpy.concatenate([_ for _ in stored_bands], axis=1)
band_type_idx = numpy.array([0] * stored_bands.shape[2] + [1] * stored_bands.shape[2])
two_band_types = True
else:
raise ValueError("Unexpected shape of bands")

Expand Down Expand Up @@ -510,6 +512,7 @@ def _get_bandplot_data(self, cartesian, prettify_format=None, join_symbol=None,
'to': label_to,
'values': bands[position_from:position_to + 1, :].transpose().tolist(),
'x': x[position_from:position_to + 1],
'two_band_types': two_band_types,
}
plot_info['paths'].append(path_dict)
else:
Expand All @@ -520,6 +523,7 @@ def _get_bandplot_data(self, cartesian, prettify_format=None, join_symbol=None,
'to': label_to,
'values': bands.transpose().tolist(),
'x': x,
'two_band_types': two_band_types,
}
plot_info['paths'].append(path_dict)
plot_info['path'].append([label_from, label_to])
Expand Down