From d361f26ca20f4a4d3e7b4c6f6e241943d086b03c Mon Sep 17 00:00:00 2001 From: Evangelos Voyiatzis Date: Fri, 28 Aug 2020 11:28:47 +0200 Subject: [PATCH] removal of a few duplicated lines The "Velocities" sections is searched for in the input file twice - the second time being redundant. --- tools/drude/polarizer.py | 8 -------- 1 file changed, 8 deletions(-) diff --git a/tools/drude/polarizer.py b/tools/drude/polarizer.py index d28f284389..3c17026387 100755 --- a/tools/drude/polarizer.py +++ b/tools/drude/polarizer.py @@ -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"""