diff --git a/dpdata/xyz/quip_gap_xyz.py b/dpdata/xyz/quip_gap_xyz.py index d08791dd..11b91a23 100644 --- a/dpdata/xyz/quip_gap_xyz.py +++ b/dpdata/xyz/quip_gap_xyz.py @@ -253,20 +253,6 @@ def handle_single_xyz_frame(lines): try: if f_units == "kcal/mol/angstrom": -<<<<<<< HEAD - info_dict["forces"] = np.array([force_array]).astype("float32") * f_conv_kcalpermolperang2eVperang - elif f_units == "hartree/angstrom" or f_units == "hartree/ang" or f_units == "hartree/ang.": - info_dict["forces"] = np.array([force_array]).astype("float32") * f_conv_auperang2eVperang - elif f_units == "kcal/mol/bohr": - info_dict["forces"] = np.array([force_array]).astype("float32") * f_conv_kcalpermolperbohr2eVperang - elif f_units == "kcal/mol/bohr": - info_dict["forces"] = np.array([force_array]).astype("float32") * f_conv_au2eVperang - elif f_units == "ev/angstrom" or f_units == "ev/ang" or f_units == "ev/ang.": - info_dict["forces"] = np.array([force_array]).astype("float32") - else: info_dict["forces"] = np.array([force_array]).astype("float32") - except Exception: - info_dict["forces"] = np.array([force_array]).astype("float32") -======= info_dict["forces"] = ( np.array([force_array]).astype("float32") * f_conv_kcalpermolperang2eVperang @@ -296,7 +282,6 @@ def handle_single_xyz_frame(lines): info_dict["forces"] = np.array([force_array]).astype("float32") except: info_dict["forces"] = np.array([force_array]).astype("float32") ->>>>>>> origin/devel if virials is not None: info_dict["virials"] = virials