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[Feature Request] manage testing models in a standard way #2103

Open
Tracked by #3122
njzjz opened this issue Nov 17, 2022 · 0 comments · Fixed by #4028
Open
Tracked by #3122

[Feature Request] manage testing models in a standard way #2103

njzjz opened this issue Nov 17, 2022 · 0 comments · Fixed by #4028
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@njzjz
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enhancement
Milestone
v3.1.0

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@njzjz
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njzjz commented Nov 17, 2022 •
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Summary

Currently, we have many APIs to infer models, such as Python, C++, C, LAMMPS, etc. These APIs use minified models to test. Currently, all testing models are in the Python test directory source/tests/infer/deepdipole_fake.pbtxt. We hope we can move them out of that directory and manage them in a standard way.

Detailed Description

For each model, we may create a metafile:

model: deeppot
filename: some.pbtxt # relative to this file
sha256: ... # if sha256 matches, we do not need to generate models again
type: pbtxt
results:
  - coords: [1., 2., 3., 4., 5., 6.]
    box: null
    atype: [0, 0]
    forces: [...]

I write YAML for convenience, but it could also be a JSON file. Each test program could read these files, and test results are not necessarily defined in the program.

Further Information, Files, and Links

No response
@njzjz njzjz self-assigned this Nov 5, 2023
@njzjz njzjz added this to the v3.0.0 milestone Jan 9, 2024
@njzjz njzjz mentioned this issue Jan 9, 2024
Closed
7 tasks
@njzjz njzjz removed their assignment Jan 31, 2024
njzjz added a commit to njzjz/deepmd-kit that referenced this issue Jul 25, 2024
@njzjz
feat: plain text model format
81d1b1b 
Propose a plain text model format based on YAML, which can be easily read by humans and might be good to be stored in the git repository (which is good for deepmodeling#2103).

Signed-off-by: Jinzhe Zeng <[email protected]>
@njzjz njzjz mentioned this issue Jul 25, 2024
Merged
github-merge-queue bot pushed a commit that referenced this issue Jul 26, 2024
@njzjz
feat: plain text model format (#4025)
7f61048 
Propose a plain text model format based on YAML, which humans can easily
read and might be easier to track changes in the git repository (which
is good for #2103).

Example:
[deeppot_dpa_sel.yaml](https://github.com/user-attachments/files/16384230/deeppot_dpa_sel.yaml.txt)


<!-- This is an auto-generated comment: release notes by coderabbit.ai
-->

## Summary by CodeRabbit

- **New Features**
- Added support for additional file formats (.yaml and .yml) for model
saving and loading.
- Enhanced the ability to serialize and deserialize model data in
multiple formats.

- **Bug Fixes**
- Improved error handling for unsupported file formats during model
loading.

- **Documentation**
- Updated documentation to reflect new supported file formats and
clarify backend capabilities.

- **Tests**
- Introduced new test cases to ensure functionality for saving and
loading models in YAML format.

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

Signed-off-by: Jinzhe Zeng <[email protected]>
@njzjz njzjz self-assigned this Jul 26, 2024
@njzjz njzjz mentioned this issue Jul 27, 2024
Merged
@njzjz njzjz linked a pull request Jul 27, 2024 that will close this issue
fix: manage testing models in a standard way #4028
Merged
github-merge-queue bot pushed a commit that referenced this issue Aug 5, 2024
@njzjz
fix: manage testing models in a standard way (#4028)
8201ebc 
Fix #2103. Migrate three models (se_e2_a, se_e2_r, and fparam_aparam)
for the Python unit tests. Fix several bugs. Old files are kept until
the C++ tests are also migrated.

Note that several models (for example, the dipole model due to #3672)
cannot be serialized yet.

<!-- This is an auto-generated comment: release notes by coderabbit.ai
-->
## Summary by CodeRabbit


## Summary by CodeRabbit

- **New Features**
- Introduced a structured framework for managing and testing models with
YAML files.
- Added comprehensive configurations for energy calculations and
molecular simulations in YAML format.
- Implemented new test cases for the `DeepPot` and `DeepPotNeighborList`
classes.

- **Bug Fixes**
- Improved robustness in tensor reshaping, resolving potential dimension
mismatches.

- **Tests**
- Enhanced unit tests with a case-based approach for better adaptability
and maintainability.
- Consolidated tests by relocating obsolete classes to streamline the
test suite.

- **Chores**
- Updated deserialization functions for better type safety and input
handling.

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

---------

Signed-off-by: Jinzhe Zeng <[email protected]>
mtaillefumier pushed a commit to mtaillefumier/deepmd-kit that referenced this issue Sep 18, 2024
@njzjz @mtaillefumier
feat: plain text model format (deepmodeling#4025)
25db10c 
Propose a plain text model format based on YAML, which humans can easily
read and might be easier to track changes in the git repository (which
is good for deepmodeling#2103).

Example:
[deeppot_dpa_sel.yaml](https://github.com/user-attachments/files/16384230/deeppot_dpa_sel.yaml.txt)


<!-- This is an auto-generated comment: release notes by coderabbit.ai
-->

## Summary by CodeRabbit

- **New Features**
- Added support for additional file formats (.yaml and .yml) for model
saving and loading.
- Enhanced the ability to serialize and deserialize model data in
multiple formats.

- **Bug Fixes**
- Improved error handling for unsupported file formats during model
loading.

- **Documentation**
- Updated documentation to reflect new supported file formats and
clarify backend capabilities.

- **Tests**
- Introduced new test cases to ensure functionality for saving and
loading models in YAML format.

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

Signed-off-by: Jinzhe Zeng <[email protected]>
mtaillefumier pushed a commit to mtaillefumier/deepmd-kit that referenced this issue Sep 18, 2024
@njzjz @mtaillefumier
fix: manage testing models in a standard way (deepmodeling#4028)
7969329 
Fix deepmodeling#2103. Migrate three models (se_e2_a, se_e2_r, and fparam_aparam)
for the Python unit tests. Fix several bugs. Old files are kept until
the C++ tests are also migrated.

Note that several models (for example, the dipole model due to deepmodeling#3672)
cannot be serialized yet.

<!-- This is an auto-generated comment: release notes by coderabbit.ai
-->
## Summary by CodeRabbit


## Summary by CodeRabbit

- **New Features**
- Introduced a structured framework for managing and testing models with
YAML files.
- Added comprehensive configurations for energy calculations and
molecular simulations in YAML format.
- Implemented new test cases for the `DeepPot` and `DeepPotNeighborList`
classes.

- **Bug Fixes**
- Improved robustness in tensor reshaping, resolving potential dimension
mismatches.

- **Tests**
- Enhanced unit tests with a case-based approach for better adaptability
and maintainability.
- Consolidated tests by relocating obsolete classes to streamline the
test suite.

- **Chores**
- Updated deserialization functions for better type safety and input
handling.

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

---------

Signed-off-by: Jinzhe Zeng <[email protected]>
@njzjz njzjz modified the milestones: v3.0.0, v3.1.0 Oct 28, 2024
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@njzjz njzjz

Labels
enhancement
Projects
Multiple backend support for DeePMD-kit
Status: Todo
Milestone
v3.1.0
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fix: manage testing models in a standard way njzjz/deepmd-kit
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