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lines changed Original file line number Diff line number Diff line change @@ -257,15 +257,15 @@ def handle_single_xyz_frame(lines):
257257 info_dict ["forces" ] = np .array ([force_array ]).astype ("float32" ) * f_conv_kcalpermolperang2eVperang
258258 elif f_units == "hartree/angstrom" or f_units == "hartree/ang" or f_units == "hartree/ang." :
259259 info_dict ["forces" ] = np .array ([force_array ]).astype ("float32" ) * f_conv_auperang2eVperang
260- elif f_units == "kcal/mol/bohr" :
260+ elif f_units == "kcal/mol/bohr" :
261261 info_dict ["forces" ] = np .array ([force_array ]).astype ("float32" ) * f_conv_kcalpermolperbohr2eVperang
262- elif f_units == "kcal/mol/bohr" :
262+ elif f_units == "kcal/mol/bohr" :
263263 info_dict ["forces" ] = np .array ([force_array ]).astype ("float32" ) * f_conv_au2eVperang
264264 elif f_units == "ev/angstrom" or f_units == "ev/ang" or f_units == "ev/ang." :
265- info_dict ["forces" ] = np .array ([force_array ]).astype ("float32" )
265+ info_dict ["forces" ] = np .array ([force_array ]).astype ("float32" )
266266 else : info_dict ["forces" ] = np .array ([force_array ]).astype ("float32" )
267267 except Exception :
268- info_dict ["forces" ] = np .array ([force_array ]).astype ("float32" )
268+ info_dict ["forces" ] = np .array ([force_array ]).astype ("float32" )
269269== == == =
270270 info_dict ["forces" ] = (
271271 np .array ([force_array ]).astype ("float32" )
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