The cp2k module gives incorrect result

[singlebook]

The default unit for coordinate of cp2k output is angstrom, but dpdata considers it as bohr, and make a transformation.
line 193~ 195 in dpdata/cp2k/output.py /
coords_list.append([float(line_list[1])*AU_TO_ANG,
float(line_list[2])*AU_TO_ANG,
float(line_list[3])*AU_TO_ANG])

[robinzyb]

Yes, we checked the code, now submit a pull request

The default unit for coordinate of cp2k output is angstrom, but dpdata considers it as bohr, and make a transformation.
line 193~ 195 in dpdata/cp2k/output.py /
coords_list.append([float(line_list[1])*AU_TO_ANG,
float(line_list[2])*AU_TO_ANG,
float(line_list[3])*AU_TO_ANG])

[felix5572]

@singlebook
take a look?
#127

[njzjz]

Close since it has been fixed by #127