diff --git a/dpdata/cp2k/output.py b/dpdata/cp2k/output.py index c29e0e859..a488a7e15 100644 --- a/dpdata/cp2k/output.py +++ b/dpdata/cp2k/output.py @@ -190,9 +190,12 @@ def handle_single_xyz_frame(self, lines): element_index +=1 element_dict[line_list[0]]=[element_index,1] atom_types_list.append(element_dict[line_list[0]][0]) - coords_list.append([float(line_list[1])*AU_TO_ANG, - float(line_list[2])*AU_TO_ANG, - float(line_list[3])*AU_TO_ANG]) + # coords_list.append([float(line_list[1])*AU_TO_ANG, + # float(line_list[2])*AU_TO_ANG, + # float(line_list[3])*AU_TO_ANG]) + coords_list.append([float(line_list[1]), + float(line_list[2]), + float(line_list[3])]) atom_names=list(element_dict.keys()) atom_numbs=[] for ii in atom_names: diff --git a/tests/cp2k/aimd/deepmd/coord.raw b/tests/cp2k/aimd/deepmd/coord.raw index 73c94e941..2f65ed6d8 100644 --- a/tests/cp2k/aimd/deepmd/coord.raw +++ b/tests/cp2k/aimd/deepmd/coord.raw @@ -1,3 +1,3 @@ -4.737616062164306641e+00 5.039825916290283203e+00 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