Devel #6
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Devel #6
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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 #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>
* 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>
Fix #2232. Also, clean old useless codes for `exclude_types`. --------- Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
#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>
Fix #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>
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>
Signed-off-by: Chun Cai <amoycaic@gmail.com>
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>
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