breaking: pt: add dp model format and refactor pt impl for the fitting net. #3199
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added 12 commits
January 27, 2024 22:57
iProzd
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Jan 29, 2024
njzjz
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njzjz
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Jan 29, 2024
Codecov ReportAttention:
Additional details and impacted files@@ Coverage Diff @@
## devel #3199 +/- ##
===========================================
+ Coverage 21.27% 74.32% +53.04%
===========================================
Files 343 344 +1
Lines 31590 31872 +282
Branches 1592 1592
===========================================
+ Hits 6722 23690 +16968
+ Misses 24170 7257 -16913
- Partials 698 925 +227 ☔ View full report in Codecov by Sentry. |
njzjz
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Jan 30, 2024
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I will take time to figure out what is wrong with the codeql... |
wanghan-iapcm
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njzjz
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iProzd
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* throw errors when PyTorch CXX11 ABI is different from TensorFlow (deepmodeling#3201) If so, throw the following error: ``` -- PyTorch CXX11 ABI: 0 CMake Error at CMakeLists.txt:162 (message): PyTorch CXX11 ABI mismatch TensorFlow: 0 != 1 ``` Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu> * allow disabling TensorFlow backend during Python installation (deepmodeling#3200) Fix deepmodeling#3120. One can disable building the TensorFlow backend during `pip install` by setting `DP_ENABLE_TENSORFLOW=0`. --------- Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu> * breaking: pt: add dp model format and refactor pt impl for the fitting net. (deepmodeling#3199) - add dp model format (backend independent definition) for the fitting - refactor torch support, compatible with dp model format - fix mlp issue: the idt should only be used when a skip connection is available. - add tools `to_numpy_array` and `to_torch_tensor`. --------- Co-authored-by: Han Wang <wang_han@iapcm.ac.cn> * remove duplicated fitting output check. fix codeql (deepmodeling#3202) Co-authored-by: Han Wang <wang_han@iapcm.ac.cn> --------- Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu> Co-authored-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu> Co-authored-by: Han Wang <92130845+wanghan-iapcm@users.noreply.github.com> Co-authored-by: Han Wang <wang_han@iapcm.ac.cn>
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to_numpy_arrayandto_torch_tensor.