Merge devel into master #2955
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Merge devel into master #2955
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When using `pip install -e`, the library and the source code are not in the same directory, so `__file__` should not be used. Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
…eepmodeling#2924) In this case, when `em_x` is equal to the last neighbor, `em` may not. This patch checks whether em[1] ~ [3] is zero. In the current se_a implementation, they are zero only when they are padded zero. --------- Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
…2923) Fix deepmodeling#2668. Fix deepmodeling#2921. Fix deepmodeling#2873. Fix deepmodeling#2521. --------- Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu> Co-authored-by: Han Wang <92130845+wanghan-iapcm@users.noreply.github.com>
- fix bug in `Fitting.get_numb_aparam` - fix bug in `Model.get_numb_param` - fix bug in `make_fparam_from_compute` (interface to lammps)
<!--pre-commit.ci start--> updates: - [github.com/pre-commit/mirrors-clang-format: v16.0.6 → v17.0.2](pre-commit/mirrors-clang-format@v16.0.6...v17.0.2) <!--pre-commit.ci end--> --------- Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com>
Signed-off-by: Jia-Xin Zhu <53895049+ChiahsinChu@users.noreply.github.com> Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com> Co-authored-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
Fix typo in train.py(horder->holder)
So one can install the developed version with ```sh pip install -U --pre deepmd-kit[gpu,cu11,lmp] --extra-index-url https://deepmodeling.github.io/deepmd-kit/simple ``` --------- Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
Fix deepmodeling#2272. Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
Fix deepmodeling#1370. Support compressing any neuron structure; fix compression error when `neuron[0]` is 1 (although no one will set `neuron[0]` to 1). Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
<!--pre-commit.ci start--> updates: - [github.com/astral-sh/ruff-pre-commit: v0.0.292 → v0.1.1](astral-sh/ruff-pre-commit@v0.0.292...v0.1.1) - [github.com/psf/black-pre-commit-mirror: 23.9.1 → 23.10.0](psf/black-pre-commit-mirror@23.9.1...23.10.0) - [github.com/pre-commit/mirrors-clang-format: v17.0.2 → v17.0.3](pre-commit/mirrors-clang-format@v17.0.2...v17.0.3) <!--pre-commit.ci end--> --------- 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>
Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com>
fix the CI error --------- 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>
Codecov ReportAttention:
Additional details and impacted files@@ Coverage Diff @@
## master #2955 +/- ##
==========================================
- Coverage 75.36% 75.22% -0.15%
==========================================
Files 245 245
Lines 24648 24678 +30
Branches 1582 1599 +17
==========================================
- Hits 18577 18565 -12
- Misses 5140 5177 +37
- Partials 931 936 +5
☔ View full report in Codecov by Sentry. |
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