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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
1.43k stars 494 forks source link

Add doc for spin data format #3762

Closed hztttt closed 3 months ago

hztttt commented 3 months ago

Summary by CodeRabbit

coderabbitai[bot] commented 3 months ago
Walkthrough ## Walkthrough The documentation update provides a comprehensive overview of the changes made to the data formats in TensorFlow and PyTorch/DP backends. It clarifies the distinctions between the two formats and offers a detailed explanation of the structure and content of the relevant data files for each backend, aiding users in understanding the requirements for effective model training. ## Changes | Files | Changes Summary | |------------------------|-----------------------------------------------------------------------------------------------------| | `type.raw`, `set.*/box.npy`, `set.*/coord.npy` | Common files detailed for structure and content in both TensorFlow and PyTorch/DP formats. | | `set.*/energy.npy`, `set.*/force.npy`, `set.*/force_mag.npy` | Explanation provided for these files in both TensorFlow and PyTorch/DP formats. | | `set.*/spin.npy` | Specific to PyTorch/DP; details on spin data format, including properties and units, outlined. |
Recent Review Details **Configuration used: CodeRabbit UI** **Review profile: CHILL**
Commits Files that changed from the base of the PR and between a9aa3e842f232f5a05c1ffed937fadcda5d615e3 and 2489599a07c195197e273eae80d6495c4e3722f9.
Files selected for processing (1) * doc/model/train-energy-spin.md (1 hunks)
Additional Context Used
LanguageTool (2)
doc/model/train-energy-spin.md (2)
Near line 24: In this context, ‘type’ should agree in number with the noun after ‘of’. Context: ...tion, which sets the magnetism for each type of atoms as described in the following sections.... --- Near line 49: It seems that a comma is missing. Context: ...pin implementation is more flexible and so far supports the following descriptors: - ...
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codecov[bot] commented 3 months ago

Codecov Report

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

Project coverage is 82.25%. Comparing base (3b59e2b) to head (2489599).

Additional details and impacted files ```diff @@ Coverage Diff @@ ## devel #3762 +/- ## ======================================= Coverage 82.25% 82.25% ======================================= Files 513 513 Lines 47666 47666 Branches 2981 2981 ======================================= Hits 39207 39207 Misses 7548 7548 Partials 911 911 ```

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