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deepmodeling
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deepmd-kit
A deep learning package for many-body potential energy representation and molecular dynamics
https://docs.deepmodeling.com/projects/deepmd/
GNU Lesser General Public License v3.0
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fix(dp): fix dp seed in dpa2 descriptor
#3957
iProzd
closed
3 months ago
2
style: enable B904
#3956
njzjz
closed
3 months ago
4
[pre-commit.ci] pre-commit autoupdate
#3955
pre-commit-ci[bot]
closed
3 months ago
1
fix: remove ref-names from .git_archival.txt
#3953
njzjz-bot
closed
3 months ago
2
[r2] fix: move resnet_dt checking from graph to tabulate
#3952
njzjz
closed
3 months ago
2
[BUG] DPA-2 Training is super slow because of “DEEPMD WARNING Data loading buffer is empty or nearly empty“
#3951
Manyi-Yang
opened
3 months ago
2
Unable to finetune a model containing descriptor "se_atten_v2" with --init-frz-model argument
#3950
RA-zoL
closed
3 months ago
0
[BUG] Tensor Shape Mismatch During DeepMD Training
#3949
PhelanShao
opened
3 months ago
8
fix: deeptensor output, add dipole stat UT
#3948
anyangml
closed
3 months ago
4
[r2] fix seeds in se_a and se_atten (#3880)
#3947
njzjz
closed
3 months ago
2
fix: pin uv version to 0.2.18
#3946
anyangml
closed
3 months ago
2
feat(pt): add datafile option for change-bias
#3945
iProzd
closed
3 months ago
2
fix(pt): fix global bias stat with different natom
#3944
iProzd
closed
3 months ago
2
[Feature Request] Add unit test for LAMMPS atomic energy and virial output
#3943
njzjz
closed
3 months ago
0
v2.2.11
#3940
njzjz
closed
3 months ago
1
[feature request] Usage of `sel` when restarting from previous frozen model
#3939
wanghan-iapcm
opened
3 months ago
2
[pre-commit.ci] pre-commit autoupdate
#3938
pre-commit-ci[bot]
closed
3 months ago
2
[Feature Request] refactor the function interface in deepmd/pt/entrypoints/main.py
#3934
iProzd
closed
1 week ago
0
feat(pt/tf): add bias changing param/interface
#3933
iProzd
closed
3 months ago
5
Does conda install of deepmd support Platform: linux-aarch64?
#3932
robinzyb
opened
4 months ago
8
fix(tf): prevent `fitting_attr` variable scope from becoming `fitting_attr_1`
#3930
njzjz
closed
3 months ago
3
Bug: Error when loading a model with the se_a_mask descriptor
#3928
wanghan-iapcm
closed
3 months ago
1
fix(pt): info typo in log
#3927
iProzd
closed
4 months ago
2
feat(pt/tf): init-(frz)-model use pretrain script
#3926
iProzd
closed
3 months ago
2
feat(pt): support multitask argcheck
#3925
iProzd
closed
3 months ago
4
[BUG] lmp: error while loading shared libraries: libpnetcdf.so.4: cannot open shared object file: No such file or directory
#3923
leeeru1987
closed
4 months ago
5
feat: support array API
#3922
njzjz
closed
4 months ago
2
docs: developer docs for the universal unit tests
#3921
njzjz
closed
3 months ago
2
[BUG] RecursionError with dp compress in v2.2.10 with TF 2.15
#3920
kimurin
closed
4 months ago
2
pt: fix compile error when use intel mpi
#3919
CaRoLZhangxy
closed
3 months ago
5
fix(cc,pt): translate PT exceptions to the DeePMD-kit exception
#3918
njzjz
closed
4 months ago
2
OP pt: add contiguous in grad output
#3917
CaRoLZhangxy
closed
4 months ago
2
fix(pt): fix seed in dpmodel fitting
#3916
iProzd
closed
4 months ago
2
feat(pt): support fine-tuning from random fitting
#3914
iProzd
closed
4 months ago
2
[Feature Request] Old implemetation of pytorch models need to be removed
#3913
iProzd
closed
1 week ago
0
Fix(load_library): When `ENABLE_CUSTOMIZED_OP = False`, change `op_info = None` to `op_info = {}`
#3912
Chengqian-Zhang
closed
4 months ago
2
[BUG] `TypeError: 'NoneType' object is not a mapping` when running `dp --pt train` in devel branch
#3911
Chengqian-Zhang
closed
4 months ago
0
[BUG] PT: in customized OPs, ensure input tensors have continuous memory
#3910
njzjz
closed
4 months ago
1
[BUG] Unable to calculate interaction forces
#3908
qinyj666
closed
4 months ago
0
Fail to run MD simulation with DP (pytorch backend)
#3907
ZhihaoXu0313
closed
4 months ago
3
fix(UT): rm extra `tearDown` in test_training.py
#3906
iProzd
closed
4 months ago
2
[Feature Request] Add universal tests for c/c++ interface.
#3905
iProzd
opened
4 months ago
0
[BUG] Zero thermal conductivity results when using DPA-2 model in 2024Q1 branch
#3904
iProzd
closed
3 days ago
1
[BUG] `source/tests/pt/test_training.py::TestFparam::test_dp_train` throws a warning (instead of an error)
#3901
njzjz
opened
4 months ago
1
[pre-commit.ci] pre-commit autoupdate
#3900
pre-commit-ci[bot]
closed
4 months ago
1
[Feature Request] Add `--use-pretrain-script` for init-model
#3899
iProzd
closed
3 months ago
0
feat(pt): support `training/profiling` argument in PT
#3897
njzjz
closed
4 months ago
3
docs: cleanup out-of-date doc_only_tf_supported in arguments
#3896
njzjz
closed
4 months ago
2
feat(pt): add more information to summary and error message of loading library
#3895
njzjz
closed
4 months ago
2
ci(wheel): build PT OPs
#3894
njzjz
closed
4 months ago
2
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