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Unverified Commit 21dd6f8a authored by Gao, Xiang's avatar Gao, Xiang Committed by GitHub
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fix flake8 (#466)

parent 14b9a395
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Showing with 2 additions and 2 deletions
torchani/utils.py
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...@@ -317,7 +317,7 @@ def vibrational_analysis(masses, hessian, mode_type='MDU', unit='cm^-1'): ...@@ -317,7 +317,7 @@ def vibrational_analysis(masses, hessian, mode_type='MDU', unit='cm^-1'):
elif unit == 'cm^-1': elif unit == 'cm^-1':
unit_converter = sqrt_mhessian2invcm unit_converter = sqrt_mhessian2invcm
else: else:
raise ValueError(f'Only meV and cm^-1 are supported right now') raise ValueError('Only meV and cm^-1 are supported right now')
assert hessian.shape[0] == 1, 'Currently only supporting computing one molecule a time' assert hessian.shape[0] == 1, 'Currently only supporting computing one molecule a time'
# Solving the eigenvalue problem: Hq = w^2 * T q # Solving the eigenvalue problem: Hq = w^2 * T q
...@@ -410,7 +410,7 @@ def get_atomic_masses(species): ...@@ -410,7 +410,7 @@ def get_atomic_masses(species):
269.1338 , 278.156 , 281.165 , 281.166 , # noqa 269.1338 , 278.156 , 281.165 , 281.166 , # noqa
285.177 , 286.182 , 289.19 , 289.194 , # noqa 285.177 , 286.182 , 289.19 , 289.194 , # noqa
293.204 , 293.208 , 294.214], # noqa 293.204 , 293.208 , 294.214], # noqa
dtype=torch.double, device=species.device) dtype=torch.double, device=species.device) # noqa
masses = default_atomic_masses[species] masses = default_atomic_masses[species]
return masses return masses
......
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