DFT initial pr - Adding utilities #3190
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rbharath
reviewed
Jan 19, 2023
deepchem/models/dft/dftutils.py
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| retain_graph=True) | ||
| return f | ||
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| def hashstr(s: str) -> str: |
rbharath
reviewed
Jan 19, 2023
deepchem/models/dft/dftutils.py
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| from dqc.qccalc.base_qccalc import BaseQCCalc | ||
| import hashlibs | ||
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| class KSCalc(object): |
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We should add some basic unit tests for this object
advikavs
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arunppsg
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Jan 25, 2023
deepchem/utils/dftutils.py
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| import torch | ||
| from dqc.utils.datastruct import SpinParam | ||
| from dqc.qccalc.base_qccalc import BaseQCCalc | ||
| except ImportError: |
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It should be ModuleNotFoundError
arunppsg
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Jan 25, 2023
deepchem/utils/dftutils.py
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| def energy(self) -> torch.Tensor: | ||
| """ | ||
| Returns | ||
| _______ |
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hyphens (-) over underscores (_)
arunppsg
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Jan 25, 2023
| from deepchem.utils.dftutils import KSCalc, hashstr | ||
| import torch | ||
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@pytest.mark.torch because dqc requires pytorch to be installed
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Since we are running dqc tests in a separate workflow, we should have it marked as @pytest.mark.dqc and then invoke the test in dqc workflow.
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We should add in |
arunppsg
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Jan 26, 2023
advikavs
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added not dqc in unit test ci to skip dqc test
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Description
Adding utilities for XCNN model.