removal of a few duplicated lines

The "Velocities" sections is searched for in the input file twice - the second time being redundant.
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Evangelos Voyiatzis 2020-08-28 11:28:47 +02:00 committed by GitHub
parent b16746e46e
commit d361f26ca2
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1 changed files with 0 additions and 8 deletions

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@ -439,14 +439,6 @@ class Data(object):
bond['note'] = ''.join([s + ' ' for s in tok[4:]]).strip()
self.bonds.append(bond)
if 'Velocities' in self.sections:
for line in self.sections['Velocities']:
tok = line.split()
atom = self.idmap[int(tok[0])]
atom['vx'] = float(tok[1])
atom['vy'] = float(tok[2])
atom['vz'] = float(tok[3])
def depolarize(self, drude):
"""remove Drude particles"""