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[pre-commit.ci] auto fixes from pre-commit.com hooks
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pre-commit-ci[bot] committed Jan 21, 2024
1 parent 675dc99 commit ff29a85
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Showing 2 changed files with 43 additions and 44 deletions.
4 changes: 1 addition & 3 deletions dpdata/orca/output.py
View file
Original file line number Diff line number Diff line change
Expand Up @@ -46,9 +46,7 @@ def read_orca_sp_output(fn: str) -> Tuple[np.ndarray, np.ndarray, float, np.ndar
flag = 0
else:
forces.append([float(s[3]), float(s[4]), float(s[5])])
elif line.startswith(
"CARTESIAN COORDINATES (ANGSTROEM)"
):
elif line.startswith("CARTESIAN COORDINATES (ANGSTROEM)"):
# coord
flag = 1
coord = []
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83 changes: 42 additions & 41 deletions tests/test_orca_spout.py
View file
Original file line number Diff line number Diff line change
Expand Up @@ -16,35 +16,36 @@ def setUp(self):

self.system_2 = dpdata.LabeledSystem(
data={
"atom_types": np.array([0, 0, 0, 0, 0, 0, 1, 1, 1, 0, 0, 1,
1, 2, 1, 1, 1, 1, 3, 1, 3, 1]),
"atom_types": np.array(
[0, 0, 0, 0, 0, 0, 1, 1, 1, 0, 0, 1, 1, 2, 1, 1, 1, 1, 3, 1, 3, 1]
),
"atom_names": ["C", "H", "N", "O"],
"atom_numbs": [8, 11, 1, 2],
"coords": np.array(
[
[
[-1.74744e+00, 2.17247e+00, 3.84400e-02],
[-3.05879e+00, 1.67227e+00, 3.01100e-02],
[-3.27420e+00, 2.83660e-01, -7.86000e-03],
[-2.17997e+00, -5.85250e-01, -3.67900e-02],
[-6.42570e-01, 1.30482e+00, 1.03900e-02],
[-1.74744e00, 2.17247e00, 3.84400e-02],
[-3.05879e00, 1.67227e00, 3.01100e-02],
[-3.27420e00, 2.83660e-01, -7.86000e-03],
[-2.17997e00, -5.85250e-01, -3.67900e-02],
[-6.42570e-01, 1.30482e00, 1.03900e-02],
[-8.75230e-01, -8.54100e-02, -2.75900e-02],
[-1.58753e+00, 3.24402e+00, 6.79500e-02],
[-1.58753e00, 3.24402e00, 6.79500e-02],
[-6.23100e-02, -7.96870e-01, -5.06600e-02],
[-2.34094e+00, -1.65578e+00, -6.62400e-02],
[ 7.43270e-01, 1.92237e+00, 2.35500e-02],
[ 1.91059e+00, 9.25720e-01, 4.06000e-03],
[ 8.36210e-01, 2.54508e+00, 9.40240e-01],
[ 8.33280e-01, 2.58745e+00, -8.63170e-01],
[ 3.18351e+00, 1.63882e+00, 3.70200e-02],
[ 1.86317e+00, 2.99040e-01, -9.14520e-01],
[ 1.84793e+00, 2.69100e-01, 8.99400e-01],
[ 3.28398e+00, 2.20442e+00, -8.37230e-01],
[ 3.95753e+00, 9.35910e-01, 5.24200e-02],
[-4.10991e+00, 2.51820e+00, 5.88000e-02],
[-3.99914e+00, 3.47933e+00, 8.64100e-02],
[-4.52084e+00, -2.33960e-01, -1.68400e-02],
[-5.31660e+00, 3.15930e-01, 2.60000e-03]
[-2.34094e00, -1.65578e00, -6.62400e-02],
[7.43270e-01, 1.92237e00, 2.35500e-02],
[1.91059e00, 9.25720e-01, 4.06000e-03],
[8.36210e-01, 2.54508e00, 9.40240e-01],
[8.33280e-01, 2.58745e00, -8.63170e-01],
[3.18351e00, 1.63882e00, 3.70200e-02],
[1.86317e00, 2.99040e-01, -9.14520e-01],
[1.84793e00, 2.69100e-01, 8.99400e-01],
[3.28398e00, 2.20442e00, -8.37230e-01],
[3.95753e00, 9.35910e-01, 5.24200e-02],
[-4.10991e00, 2.51820e00, 5.88000e-02],
[-3.99914e00, 3.47933e00, 8.64100e-02],
[-4.52084e00, -2.33960e-01, -1.68400e-02],
[-5.31660e00, 3.15930e-01, 2.60000e-03],
]
]
),
Expand All @@ -53,27 +54,27 @@ def setUp(self):
[
[
[-5.7786180e-03, -2.4701072e-02, -6.2814900e-04],
[ 3.2387534e-02, 2.0888587e-02, 4.9131600e-04],
[-1.3022767e-02, 1.3820567e-02, 4.5543300e-04],
[-4.4279100e-04, 1.4037682e-02, 4.7424800e-04],
[3.2387534e-02, 2.0888587e-02, 4.9131600e-04],
[-1.3022767e-02, 1.3820567e-02, 4.5543300e-04],
[-4.4279100e-04, 1.4037682e-02, 4.7424800e-04],
[-6.3908530e-03, -8.4241470e-03, -1.2989690e-03],
[-8.9298450e-03, 1.6404774e-02, 5.9260500e-04],
[-1.0737810e-03, -1.5698400e-04, 4.1875000e-05],
[ 4.6807600e-04, 2.2149790e-03, -4.0880000e-06],
[-3.9808540e-03, 2.3696040e-03, 1.0808900e-04],
[ 5.0405390e-03, 1.0389430e-03, 2.3300390e-03],
[ 3.1264600e-03, 2.7682000e-04, -3.8873520e-03],
[ 1.8491730e-03, -4.7411320e-03, -1.3538358e-02],
[ 3.7527600e-04, -4.2966570e-03, 1.1656289e-02],
[ 2.0499798e-02, -7.3734830e-03, -2.0336553e-02],
[-6.7151250e-03, 1.3060670e-03, 1.2263601e-02],
[ 1.6883400e-03, 6.5851660e-03, -1.2895903e-02],
[ 5.3261000e-04, -2.0068781e-02, 2.8391439e-02],
[-2.2997109e-02, 2.6866202e-02, -3.1128700e-03],
[-2.7960063e-02, 6.0005960e-03, 2.3320500e-04],
[ 1.5089874e-02, -3.2118582e-02, -9.5217200e-04],
[-8.9298450e-03, 1.6404774e-02, 5.9260500e-04],
[-1.0737810e-03, -1.5698400e-04, 4.1875000e-05],
[4.6807600e-04, 2.2149790e-03, -4.0880000e-06],
[-3.9808540e-03, 2.3696040e-03, 1.0808900e-04],
[5.0405390e-03, 1.0389430e-03, 2.3300390e-03],
[3.1264600e-03, 2.7682000e-04, -3.8873520e-03],
[1.8491730e-03, -4.7411320e-03, -1.3538358e-02],
[3.7527600e-04, -4.2966570e-03, 1.1656289e-02],
[2.0499798e-02, -7.3734830e-03, -2.0336553e-02],
[-6.7151250e-03, 1.3060670e-03, 1.2263601e-02],
[1.6883400e-03, 6.5851660e-03, -1.2895903e-02],
[5.3261000e-04, -2.0068781e-02, 2.8391439e-02],
[-2.2997109e-02, 2.6866202e-02, -3.1128700e-03],
[-2.7960063e-02, 6.0005960e-03, 2.3320500e-04],
[1.5089874e-02, -3.2118582e-02, -9.5217200e-04],
[-1.9753810e-02, -1.1993684e-02, -2.8813700e-04],
[ 3.5987936e-02, 2.0645360e-03, -9.5588000e-05]
[3.5987936e-02, 2.0645360e-03, -9.5588000e-05],
]
]
)
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