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Make bandit a mandatory test and fix some typos

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This commit is contained in:
Christian Clauss 2021-10-30 02:11:52 +02:00
parent 370aaf701c
commit 4a7fa658bb
22 changed files with 69 additions and 69 deletions
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4
contrib/python/dplot.py
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@ -3,7 +3,7 @@ import array
'''
A simple class and helper functions to read and compute with a
Guassian cube file as produced by NWChem with the DPLOT module.
Gaussian cube file as produced by NWChem with the DPLOT module.
It can read the file (or tabulate any function) and then compute the
value at an arbitrary interior point using tri-linear interpolation.
@ -116,7 +116,7 @@ def read_i_f_f_f(f):
return int(line[0]), float(line[1]), float(line[2]), float(line[3])
def read_atom(f):
''' Read line from Guassian cube file containing atomic info '''
''' Read line from Gaussian cube file containing atomic info '''
line = f.readline().lstrip().rstrip().split()
return int(line[0]), (float(line[2]), float(line[3]), float(line[4]))