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Change folder to DFT #3732

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Dec 20, 2023
Merged

Change folder to DFT #3732

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15 changes: 0 additions & 15 deletions deepchem/models/deep_dft/__init__.py
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15 changes: 15 additions & 0 deletions deepchem/models/dft/__init__.py
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Original file line number Diff line number Diff line change
@@ -0,0 +1,15 @@
"""
Density Functional Theory.
"""
# flake8: noqa
import logging

logger_ = logging.getLogger(__name__)

try:
from deepchem.models.dft.hamilton.orbparams import BaseOrbParams
from deepchem.models.dft.hamilton.orbparams import QROrbParams
from deepchem.models.dft.hamilton.orbparams import MatExpOrbParams
except ModuleNotFoundError as e:
logger_.warning(
f'Skipped loading some Pytorch utilities, missing a dependency. {e}')
0 ...chem/models/deep_dft/hamilton/__init__.py → deepchem/models/dft/hamilton/__init__.py
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6 changes: 3 additions & 3 deletions ...hem/models/deep_dft/hamilton/orbparams.py → deepchem/models/dft/hamilton/orbparams.py
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Original file line number Diff line number Diff line change
Expand Up @@ -11,7 +11,7 @@ class BaseOrbParams(object):
Examples
--------
>>> import torch
>>> from deepchem.models.deep_dft import BaseOrbParams
>>> from deepchem.models.dft import BaseOrbParams
>>> class MyOrbParams(BaseOrbParams):
... @staticmethod
... def params2orb(params, coeffs, with_penalty):
Expand Down Expand Up @@ -96,7 +96,7 @@ class QROrbParams(BaseOrbParams):
Examples
--------
>>> import torch
>>> from deepchem.models.deep_dft import QROrbParams
>>> from deepchem.models.dft import QROrbParams
>>> params = torch.randn(3, 3)
>>> coeffs = torch.randn(4, 3)
>>> with_penalty = 0.1
Expand Down Expand Up @@ -181,7 +181,7 @@ class MatExpOrbParams(BaseOrbParams):

Examples
--------
>>> from deepchem.models.deep_dft import MatExpOrbParams
>>> from deepchem.models.dft import MatExpOrbParams
>>> params = torch.randn(3, 3)
>>> coeffs = torch.randn(4, 3)
>>> with_penalty = 0.1
Expand Down
6 changes: 3 additions & 3 deletions ...em/models/deep_dft/tests/test_hamilton.py → deepchem/models/dft/tests/test_hamilton.py
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Expand Up @@ -7,7 +7,7 @@

@pytest.mark.torch
def test_base_orb_params():
from deepchem.models.deep_dft.hamilton.orbparams import BaseOrbParams
from deepchem.models.dft.hamilton.orbparams import BaseOrbParams

class MyOrbParams(BaseOrbParams):

Expand All @@ -29,7 +29,7 @@ def orb2params(orb):

@pytest.mark.torch
def test_qr_orb_params():
from deepchem.models.deep_dft.hamilton.orbparams import QROrbParams
from deepchem.models.dft.hamilton.orbparams import QROrbParams
params = torch.randn(3, 3)
coeffs = torch.randn(4, 3)
with_penalty = 0.1
Expand All @@ -40,7 +40,7 @@ def test_qr_orb_params():

@pytest.mark.torch
def test_mat_exp_orb_params():
from deepchem.models.deep_dft.hamilton.orbparams import MatExpOrbParams
from deepchem.models.dft.hamilton.orbparams import MatExpOrbParams
params = torch.randn(3, 3)
coeffs = torch.randn(4, 3)
orb = MatExpOrbParams.params2orb(params, coeffs)[0]
Expand Down
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