support multiple frames DeepPot in C/hpp API #2309
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njzjz
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Feb 10, 2023
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- Add DeepPot C API v2 to support multiple frames. Also, preserve the arguments for fparam and aparam for future use (planned in [Feature Request] support C library for LAMMPS #2236). V1 is kept for API and ABI compatibility.
- Support multiple frames for DeepPot hpp API. The API compatibility is kept. Add tests for new situation.
Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
Codecov ReportBase: 74.89% // Head: 74.77% // Decreases project coverage by
📣 This organization is not using Codecov’s GitHub App Integration. We recommend you install it so Codecov can continue to function properly for your repositories. Learn more Additional details and impacted files@@ Coverage Diff @@
## devel #2309 +/- ##
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- Coverage 74.89% 74.77% -0.12%
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Files 217 217
Lines 21606 21663 +57
Branches 1586 1586
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+ Hits 16181 16198 +17
- Misses 4400 4444 +44
+ Partials 1025 1021 -4
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wanghan-iapcm
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Feb 13, 2023
dingye18
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Feb 17, 2023
* print MAE for `dp test` (deepmodeling#2310) Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu> Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com> * Fix bug deepmodeling#2311 when using FP32 in se_atten (deepmodeling#2312) Fix bug deepmodeling#2311 when using FP32 in se_atten * support multiple frames DeepPot in C/hpp API (deepmodeling#2309) * Add DeepPot C API v2 to support multiple frames. Also, preserve the arguments for fparam and aparam for future use (planned in deepmodeling#2236). V1 is kept for API and ABI compatibility. * Support multiple frames for DeepPot hpp API. The API compatibility is kept. Add tests for new situation. --------- Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu> * Implementation of se_a_mask op (deepmodeling#2313) * Implement se_a_mask op. Training and inference (c++ interface) are tested. Unit test files are required. * Fix bug in atom pref setting for forces. * Add the unit test for descrpt se_a_mask * Remove the unit test for dp mask model * Update dp mask system path for unit test --------- Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com> * support exclude_types for se_atten (deepmodeling#2315) Fix deepmodeling#2232. Also, clean old useless codes for `exclude_types`. --------- Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu> * fix restarting from the original model (deepmodeling#2317) deepmodeling#2253 supports restarting from the compressed model but breaks the original model. This PR fixes the error by detecting the model type first. ``` FAILED_PRECONDITION: Attempting to use uninitialized value ``` --------- Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu> * package dp_ipi in the PyPI wheels (deepmodeling#2320) Fix deepmodeling#2282. In addition, change the return code of `dp_ipi` (without any arguments) from 1 to 0. --------- Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu> Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com> * build Docker images for each push (deepmodeling#2324) and push the image to the GitHub container. Also, provide the pypi CUDA support for pypi LAMMPS. --------- Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu> * Fix typo in install docs (deepmodeling#2325) Signed-off-by: Chun Cai <amoycaic@gmail.com> * Add a script to detect model version (deepmodeling#2318) This PR adds a script in deepmd/utils to detect the version of a Deep Potential model. --------- Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com> --------- Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu> Signed-off-by: Chun Cai <amoycaic@gmail.com> Co-authored-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu> Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com> Co-authored-by: Duo <50307526+iProzd@users.noreply.github.com> Co-authored-by: Chun Cai <amoycaic@gmail.com> Co-authored-by: Yifan Li李一帆 <yifanl0716@gmail.com>
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