Adding NNPBE #3418
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Adding NNPBE #3418
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advikavs
commented
Jun 14, 2023
deepchem/models/dft/nnxc.py
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| xi = (nu - nd) / n_offset | ||
| s = safenorm(densinfo.u.grad + densinfo.d.grad, dim=-1).unsqueeze(-1) | ||
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| print("s_1", s.shape) |
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remove print after testing.
rbharath
reviewed
Jun 20, 2023
rbharath
reviewed
Jun 21, 2023
deepchem/models/dft/nnxc.py
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| """ | ||
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| def __init__(self, nnmodel: torch.nn.Module): | ||
| # nnmodel should receives input with shape (..., 3) |
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Can you move this into the docstring instead of leaving as comments?
rbharath
reviewed
Jun 21, 2023
deepchem/models/dft/nnxc.py
Outdated
| # (2) normalized gradients (s): |del(n)| / [2(3*pi^2)^(1/3) * n^(4/3)] | ||
| # the output of the model must have shape of (..., 1) | ||
| # it represents the energy density per density per volume | ||
| super().__init__() |
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This should come after the docstring
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Description
Fix #(issue)
Type of change
Please check the option that is related to your PR.
Checklist
yapf -i <modified file>and check no errors (yapf version must be 0.32.0)mypy -p deepchemand check no errorsflake8 <modified file> --countand check no errorspython -m doctest <modified file>and check no errors