deepmodeling / deepmd-kit

A deep learning package for many-body potential energy representation and molecular dynamics
https://docs.deepmodeling.com/projects/deepmd/
GNU Lesser General Public License v3.0
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feat: support generating JSON schema for integration with VSCode #3849

Closed njzjz closed 4 months ago

njzjz commented 4 months ago

Doc: image

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Commits Files that changed from the base of the PR and between 22a98faf08a9fb866c9949fe05f90378bcfe9fe4 and b376370750fd9e1dffcd7b47b81c3245ea21ad46.

Walkthrough

The recent updates enhance the deepmd package by introducing the ability to generate JSON schema documentation. This is facilitated through the new gen_json_schema function and the updated doc_train_input function, which now supports "json_schema" as an output type. Additionally, the main_parser function in deepmd/main.py has been updated to recognize this new output type. The documentation and dependencies have also been adjusted accordingly, with new tests ensuring the functionality works as expected.

Changes

Files/Paths Change Summary
deepmd/entrypoints/doc.py Added gen_json_schema import and updated doc_train_input to handle "json_schema" output type.
deepmd/main.py Updated --out-type argument choices in main_parser to include "json_schema".
deepmd/utils/argcheck.py Added gen_json_schema function and updated normalize() function.
doc/train/train-input.rst Added instructions for using JSON schema with VS Code.
pyproject.toml Updated dargs dependency version constraint to >= 0.4.6.
source/tests/common/test_doc_train_input.py Added unit tests for doc_train_input function covering different output types.

Sequence Diagram(s) (Beta)

sequenceDiagram
    participant User
    participant CLI as deepmd CLI
    participant DocModule as deepmd.entrypoints.doc
    participant Utils as deepmd.utils.argcheck

    User->>CLI: Run command with --out-type json_schema
    CLI->>DocModule: Call doc_train_input with out_type=json_schema
    DocModule->>Utils: Call gen_json_schema
    Utils-->>DocModule: Return JSON schema
    DocModule-->>CLI: Output JSON schema
    CLI-->>User: Display JSON schema

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codecov[bot] commented 4 months ago

Codecov Report

All modified and coverable lines are covered by tests :white_check_mark:

Project coverage is 82.67%. Comparing base (f23c77e) to head (b376370). Report is 118 commits behind head on devel.

Additional details and impacted files ```diff @@ Coverage Diff @@ ## devel #3849 +/- ## ========================================== + Coverage 82.63% 82.67% +0.03% ========================================== Files 515 515 Lines 49533 49540 +7 Branches 2985 2986 +1 ========================================== + Hits 40932 40955 +23 + Misses 7690 7674 -16 Partials 911 911 ```

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