Scheduled maintenance on Monday 2019-06-24 between 10:00-11:00 CEST

Gaussian parser metadata "configuration_periodic_dimensions" and...

Gaussian parser metadata "configuration_periodic_dimensions" and "simulation_cell" defined for molecules
parent 9e4f528a
......@@ -1388,6 +1388,10 @@ class GaussianParserContext(object):
if np.shape(unit_cell) == (3, 3):
backend.addArrayValues('configuration_periodic_dimensions', np.asarray([True, True, True]))
self.periodicCalc = True
else:
unit_cell = [[0.0,0.0,0.0],[0.0,0.0,0.0],[0.0,0.0,0.0]]
backend.addArrayValues('simulation_cell', np.asarray(unit_cell))
backend.addArrayValues('configuration_periodic_dimensions', np.asarray([False, False, False]))
if(section["x_gaussian_atomic_masses"]):
atomicmasses = str(section["x_gaussian_atomic_masses"])
atmass = []
......
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