Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Jump to bottom

Revert "periodic table Utilities [DFT] [PR-3]" #3598

Merged
merged 1 commit into from
Oct 5, 2023
Merged

Revert "periodic table Utilities [DFT] [PR-3]" #3598

Show file tree
Hide file tree
Changes from all commits
Commits
Show all changes
1 commit
Select commit
File filter

Filter by extension

Filter by extension
Conversations
Failed to load comments.
Jump to
Jump to file
Failed to load files.
Diff view
Diff view
4 changes: 0 additions & 4 deletions deepchem/utils/__init__.py
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -117,10 +117,6 @@
from deepchem.utils.sequence_utils import hhsearch

try:
from deepchem.utils.periodictable_utils import get_atomz
from deepchem.utils.periodictable_utils import get_atom_mass
from deepchem.utils.periodictable_utils import get_period

from deepchem.utils.pytorch_utils import unsorted_segment_sum
from deepchem.utils.pytorch_utils import segment_sum
from deepchem.utils.pytorch_utils import chunkify
Expand Down
137 changes: 0 additions & 137 deletions deepchem/utils/assets/periodic_table.json
View file
Open in desktop

This file was deleted.

143 changes: 0 additions & 143 deletions deepchem/utils/periodictable_utils.py
View file
Open in desktop

This file was deleted.

29 changes: 0 additions & 29 deletions deepchem/utils/test/test_periodictable_utils.py
View file
Open in desktop

This file was deleted.

12 changes: 0 additions & 12 deletions docs/source/api_reference/utils.rst
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -325,18 +325,6 @@ Can be used inside of default_generator function.

.. autofunction:: deepchem.utils.batch_utils.create_output_array

Periodic Table Utilities
------------------------

The Utilities here are used to computing atomic mass and radii data.
These can be used by DFT and many other Molecular Models.

.. autofunction:: deepchem.utils.periodictable_utils.get_atomz

.. autofunction:: deepchem.utils.periodictable_utils.test_get_atom_mass

.. autofunction:: deepchem.utils.periodictable_utils.test_get_period

Equivariance Utilities
----------------------

Expand Down