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python3 updates

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edoapra 2020-04-14 15:49:05 -07:00
parent 05c280f2b4
commit cc7160b90c
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1 changed files with 6 additions and 6 deletions
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12
contrib/python/nwgeom.py
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@ -11,12 +11,12 @@ def geom_get_coords(name):
actualname = rtdb_get(name)
except NWChemError:
actualname = name
coords = rtdb_get('geometry:' + actualname + ':coords')
units = rtdb_get('geometry:'+actualname+':user units')
coords = rtdb_get('geometry:' + str(actualname) + ':coords')
units = rtdb_get('geometry:' + str(actualname) + ':user units')
if (units == 'a.u.'):
factor = 1.0
elif (units == 'angstroms'):
factor = rtdb_get('geometry:'+actualname+':angstrom_to_au')
factor = rtdb_get('geometry:' + str(actualname) + ':angstrom_to_au')
else:
raise NWChemError('unknown units')
i = 0
@ -35,11 +35,11 @@ def geom_set_coords(name,coords):
actualname = rtdb_get(name)
except NWChemError:
actualname = name
units = rtdb_get('geometry:'+actualname+':user units')
units = rtdb_get('geometry:' + str(actualname) + ':user units')
if (units == 'a.u.'):
factor = 1.0
elif (units == 'angstroms'):
factor = rtdb_get('geometry:'+actualname+':angstrom_to_au')
factor = rtdb_get('geometry:' + str(actualname) + ':angstrom_to_au')
else:
raise NWChemError('unknown units')
coords = list(coords)
@ -47,7 +47,7 @@ def geom_set_coords(name,coords):
while (i < len(coords)):
coords[i] = coords[i] * factor
i = i + 1
rtdb_put('geometry:' + actualname + ':coords',coords)
rtdb_put('geometry:' + str(actualname) + ':coords',coords)
def bond_length(i,j): # atoms numbered 1,2,...
#