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DFT XC Model #3363

Merged
merged 12 commits into from
May 2, 2023
Merged

DFT XC Model #3363

merged 12 commits into from
May 2, 2023

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advikavs
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Description

Fix #(issue)

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  • Bug fix (non-breaking change which fixes an issue)
  • New feature (non-breaking change which adds functionality)
  • Breaking change (fix or feature that would cause existing functionality to not work as expected)
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  • Documentations (modification for documents)

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  • My code follows the style guidelines of this project
    • Run yapf -i <modified file> and check no errors (yapf version must be 0.32.0)
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  • I have performed a self-review of my own code
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@advikavs advikavs mentioned this pull request Apr 19, 2023
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@rbharath rbharath left a comment

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Getting close! Mostly documentation issues below

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@@ -248,3 +248,6 @@ Density Functional Theory Layers

.. autoclass:: deepchem.models.dft.scf.XCNNSCF
:members:

.. autoclass:: deepchem.models.dft.dftxc.DFTXC
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Can you add the DFT layers to the new table

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Documenting offline discussion, to be done in a follow up PR, with DFT layers to be added to https://github.com/deepchem/deepchem/blob/master/docs/source/api_reference/torch_layers.csv

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LGTM

There are strange errors on the CI from pip failing to install in the conda environment.

@rbharath rbharath merged commit d9acf11 into deepchem:master May 2, 2023
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@advikavs advikavs deleted the loss_new branch May 2, 2023 14:50
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2 participants