Skip to content

Commit

Permalink
feat(pt/dp): support three-body type embedding (#4066)
Browse files Browse the repository at this point in the history
<!-- This is an auto-generated comment: release notes by coderabbit.ai
-->
## Summary by CodeRabbit


- **New Features**
- Introduced new descriptor classes `DescrptSeTTebd` and
`DescrptBlockSeTTebd` for enhanced molecular simulation capabilities.
- Added advanced configuration options with `descrpt_se_e3_tebd_args` to
customize descriptor behavior.
- Launched the new `"se_e3_tebd"` descriptor for improved atomic
configuration representation.

- **Bug Fixes**
- Improved integration of new descriptors into existing test frameworks,
ensuring consistent functionality across multiple backends.

- **Tests**
- Implemented a comprehensive testing suite for `DescrptSeTTebd`,
validating its performance across various configurations and frameworks.

- **Documentation**
- Updated public API documentation to include newly added descriptor
classes and parameters for clarity and usability.
- Created a detailed guide for implementing the `se_e3_tebd` descriptor
in training models.

- **Chores**
- Added a structured configuration file `input_torch.json` for model
training and evaluation.
  - Expanded test examples with the inclusion of a new input file path.

<!-- end of auto-generated comment: release notes by coderabbit.ai -->

---------

Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com>
Co-authored-by: Han Wang <92130845+wanghan-iapcm@users.noreply.github.com>
  • Loading branch information
3 people authored Aug 25, 2024
1 parent 9083086 commit 67ae5fe
Show file tree
Hide file tree
Showing 16 changed files with 2,298 additions and 5 deletions.
4 changes: 4 additions & 0 deletions deepmd/dpmodel/descriptor/__init__.py
Original file line number Diff line number Diff line change
Expand Up @@ -23,11 +23,15 @@
from .se_t import (
DescrptSeT,
)
from .se_t_tebd import (
DescrptSeTTebd,
)

__all__ = [
"DescrptSeA",
"DescrptSeR",
"DescrptSeT",
"DescrptSeTTebd",
"DescrptDPA1",
"DescrptSeAttenV2",
"DescrptDPA2",
Expand Down
Loading

0 comments on commit 67ae5fe

Please sign in to comment.