Adding spin and charge properties to dft data #3355
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rbharath
reviewed
Apr 17, 2023
deepchem/feat/dft_data.py
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| @@ -161,7 +168,7 @@ def get_true_val(self) -> np.ndarray: | |||
| return np.array(0) | |||
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| @abstractmethod | |||
| def get_val(self, qcs: List[KSCalc]) -> np.ndarray: | |||
deepchem/data/tests/test_dftyaml.py
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| @@ -3,6 +3,7 @@ | |||
| has_dqc = True | |||
| except ModuleNotFoundError: | |||
| has_dqc = False | |||
| pass | |||
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Description
Adding spin and charge properties to dft data