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Merge deepmd-pytorch into main repo #3180

Merged
merged 46 commits into from
Jan 27, 2024
Merged

Merge deepmd-pytorch into main repo #3180

merged 46 commits into from
Jan 27, 2024

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iProzd
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@iProzd iProzd commented Jan 26, 2024

Merge the deepmd-pytorch into main repo🎉
Add the following directories:

  • deepmd/pt : main implementations of deepmd-pytorch
  • source/tests/pt: UTs for deepmd-pytorch

TODO list:

  • examples added for water/se_e2_a, water/se_atten, water/dpa2
  • README updated (need modified)
  • Paths in each files have been adapted.
  • pyproject.toml needed to be merge

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CodeQL found more than 20 potential problems in the proposed changes. Check the Files changed tab for more details.

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codecov bot commented Jan 26, 2024

Codecov Report

Attention: 1977 lines in your changes are missing coverage. Please review.

Comparison is base (5c545f7) 76.08% compared to head (c0d9c93) 74.29%.

Files Patch % Lines
deepmd/pt/model/network/network.py 37.69% 524 Missing ⚠️
deepmd/pt/utils/dataset.py 61.41% 208 Missing ⚠️
deepmd/pt/train/training.py 60.13% 177 Missing ⚠️
deepmd/pt/model/descriptor/gaussian_lcc.py 17.97% 73 Missing ⚠️
deepmd/pt/model/task/fitting.py 29.54% 62 Missing ⚠️
deepmd/pt/utils/multi_task.py 9.09% 60 Missing ⚠️
deepmd/pt/infer/inference.py 67.58% 59 Missing ⚠️
deepmd/pt/model/descriptor/repformer_layer.py 84.09% 59 Missing ⚠️
deepmd/pt/model/descriptor/hybrid.py 58.26% 53 Missing ⚠️
deepmd/pt/utils/nlist.py 63.44% 53 Missing ⚠️
... and 40 more
Additional details and impacted files
@@            Coverage Diff             @@
##            devel    #3180      +/-   ##
==========================================
- Coverage   76.08%   74.29%   -1.79%     
==========================================
  Files         284      343      +59     
  Lines       25699    31638    +5939     
  Branches     1592     1592              
==========================================
+ Hits        19552    23506    +3954     
- Misses       5222     7207    +1985     
  Partials      925      925              

☔ View full report in Codecov by Sentry.
📢 Have feedback on the report? Share it here.

njzjz added 8 commits January 25, 2024 23:58
Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
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njzjz commented Jan 26, 2024

I give up testing TF 2.2. It requires NumPy < 1.20, while the latest h5py requires NumPy >= 1.22... It takes a lot of work to pin these requirements.
I think it's okay, as tf.compat.v1 has been stable since v2...

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I give up testing TF 2.2. It requires NumPy < 1.20, while the latest h5py requires NumPy >= 1.22... It takes a lot of work to pin these requirements. I think it's okay, as tf.compat.v1 has been stable since v2...

I agree

iProzd and others added 15 commits January 27, 2024 02:02
Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
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All tests have passed 🎉

@wanghan-iapcm wanghan-iapcm merged commit f4d7c7e into devel Jan 27, 2024
77 of 78 checks passed
@wanghan-iapcm wanghan-iapcm deleted the torch-merge branch January 27, 2024 03:40
@njzjz njzjz mentioned this pull request Apr 2, 2024
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3 participants