From cc7160b90c92c5e6091f263ebb60c040c6f39254 Mon Sep 17 00:00:00 2001 From: edoapra Date: Tue, 14 Apr 2020 15:49:05 -0700 Subject: [PATCH] python3 updates --- contrib/python/nwgeom.py | 12 ++++++------ 1 file changed, 6 insertions(+), 6 deletions(-) diff --git a/contrib/python/nwgeom.py b/contrib/python/nwgeom.py index 305ee2b6bd..8f000c388a 100644 --- a/contrib/python/nwgeom.py +++ b/contrib/python/nwgeom.py @@ -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,... #