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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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[BUG] Seeds of descriptor/fitting in dpmodel are not passed to network
#3799
iProzd
closed
3 weeks ago
0
refactor: remove global data_requirements
#3798
njzjz
closed
1 month ago
2
[BUG] `dp test` encounters `killed` problem on a single A100 machine where batch_size is only 10.
#3797
AnguseZhang
closed
1 month ago
2
feat(pt): Add command to check the available model branches in multi-task pre-trained model(Issue #3742)
#3796
Chengqian-Zhang
closed
1 month ago
10
An error occurred while using the init-model tool to add a new dataset for model training
#3795
676954172
opened
1 month ago
1
feat(tf): pass rcut to PairTab
#3794
njzjz
closed
1 month ago
2
style: enable W rules
#3793
njzjz
closed
1 month ago
2
chore: improve type anotations in deepmd.infer
#3792
njzjz
closed
1 month ago
3
UserWarning: Using torch.cross without specifying the dim arg is deprecated.
#3791
njzjz
opened
2 months ago
9
UserWarning: To copy construct from a tensor, it is recommended to use sourceTensor.clone().detach() or sourceTensor.clone().detach().requires_grad_(True), rather than torch.tensor(sourceTensor).
#3790
njzjz
opened
2 months ago
0
DeprecationWarning: invalid escape sequence '\.'
#3789
njzjz
closed
1 month ago
1
test(python): enable building PT OP
#3787
njzjz
closed
2 months ago
2
[BUG] Consistent test for DPA2 only reaches around 1e-10 atol between pt & dp
#3786
iProzd
opened
2 months ago
0
chore(pt): lower the atol for dpa2 test
#3785
iProzd
closed
2 months ago
2
tests: skip attention-related parameterize when attn_layer is 0
#3784
njzjz
closed
2 months ago
2
feat(pt): support complete form energy loss
#3782
iProzd
closed
2 months ago
2
feat(pt/tf/dp): support econf type embedding
#3781
iProzd
closed
2 months ago
2
doc: update doc for mixed:N batch size
#3780
CaRoLZhangxy
closed
2 months ago
2
[pre-commit.ci] pre-commit autoupdate
#3779
pre-commit-ci[bot]
closed
2 months ago
1
build(deps): bump pypa/cibuildwheel from 2.17 to 2.18
#3777
dependabot[bot]
closed
2 months ago
0
ci: speed up Python test
#3776
njzjz
closed
2 months ago
1
feat(pt): support disp_training and time_training in pt
#3775
iProzd
closed
2 months ago
2
fix: lcurve header wrong when no validation data
#3774
iProzd
closed
2 months ago
2
feat: support seed for pt/dp models
#3773
iProzd
closed
1 month ago
4
[BUG] PT backend logger error: AttributeError: 'tuple' object has no attribute 'items'
#3771
Yi-FanLi
closed
1 month ago
2
[BUG] Inconsistency between the batch_size specifications in input.json for tf and pt backends
#3770
Yi-FanLi
closed
2 months ago
1
[BUG] Random seed does not take effect during finetuning
#3769
zjgemi
closed
1 month ago
0
breaking: seperate params in dpa2
#3768
iProzd
closed
2 months ago
2
test(pt): add common test case for model/atomic model
#3767
njzjz
closed
1 month ago
4
Issue with dp --pt test and validation dataset size
#3766
PhelanShao
opened
2 months ago
10
[BUG] _Mismatch between header and data in `lcurve.out`
#3765
thangckt
closed
2 months ago
1
The unexpcted error: CUDA_ERROR_INVALID_DEVICE: invalid device ordinal from `dp compress` command.
#3764
robinzyb
opened
2 months ago
2
breaking: remove multi-task support in tf
#3763
iProzd
closed
2 months ago
2
Add doc for spin data format
#3762
hztttt
closed
2 months ago
2
feat: descriptor provide get_rcut_smth and get_env_protection
#3761
wanghan-iapcm
closed
2 months ago
2
[Feature Request] Data format doc for spin model.
#3760
iProzd
opened
2 months ago
0
Fix: raise error for non mixed type model
#3759
anyangml
closed
2 months ago
2
refact: the DPA2 descriptor
#3758
iProzd
closed
2 months ago
2
Fix: ZBL test path
#3757
anyangml
closed
2 months ago
2
support DPA2 inference for 2024Q1
#3756
CaRoLZhangxy
closed
2 months ago
1
test: skip test of electronic_configuration_embedding if mendeleev is not installed
#3755
wanghan-iapcm
closed
2 months ago
2
[pre-commit.ci] pre-commit autoupdate
#3754
pre-commit-ci[bot]
closed
2 months ago
1
breaking: deprecate `set_prefix`
#3753
njzjz
closed
2 months ago
1
[BUG] Training using init-model gives normal lcurve and bad model
#3751
zjgemi
opened
2 months ago
1
tf: improve finetune params to keep from user input
#3750
iProzd
closed
1 month ago
5
support serialization when tebd_input_mode=='strip' and type_one_side is True
#3749
github-actions[bot]
closed
2 months ago
1
bug: fix no raise `RuntimeError`
#3748
iProzd
closed
2 months ago
2
[Feature Request] Consistent user experience for finetuning and init-model
#3747
zjgemi
closed
1 month ago
0
pt: remove old impl of `DescrptBlockHybrid`
#3746
iProzd
closed
2 months ago
2
support serialization when tebd_input_mode=='strip' and type_one_side is True
#3745
github-actions[bot]
opened
2 months ago
2
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