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[pre-commit.ci] auto fixes from pre-commit.com hooks
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dpdata/xyz/quip_gap_xyz.py

Lines changed: 4 additions & 4 deletions
Original file line numberDiff line numberDiff line change
@@ -257,15 +257,15 @@ def handle_single_xyz_frame(lines):
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info_dict["forces"] = np.array([force_array]).astype("float32") * f_conv_kcalpermolperang2eVperang
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elif f_units == "hartree/angstrom" or f_units == "hartree/ang" or f_units == "hartree/ang.":
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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":
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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":
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info_dict["forces"] = np.array([force_array]).astype("float32") * f_conv_au2eVperang
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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")
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else: info_dict["forces"] = np.array([force_array]).astype("float32")
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except Exception:
268-
info_dict["forces"] = np.array([force_array]).astype("float32")
268+
info_dict["forces"] = np.array([force_array]).astype("float32")
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=======
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info_dict["forces"] = (
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np.array([force_array]).astype("float32")

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