deepmodeling deepmd-kit issues

deepmodeling / 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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issues

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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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