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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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[Feature Request] add `se_atten_v2` and redirect `dpa1` to `se_atten_v2`
#3831
njzjz
closed
1 month ago
1
[Feature Request] UT for testing `exclude_types`.
#3830
iProzd
closed
1 month ago
0
refactor: refactor update_sel and save min_nbor_dist
#3829
njzjz
closed
1 month ago
5
docs: add document equations for `se_atten_v2`
#3828
Chengqian-Zhang
closed
1 month ago
4
fix(2024Q1): build nlist faster with `torch.amax`
#3827
iProzd
closed
1 month ago
0
fix(pt): build nlist faster with `torch.amax`
#3826
iProzd
closed
1 month ago
3
[pre-commit.ci] pre-commit autoupdate
#3825
pre-commit-ci[bot]
closed
1 month ago
1
fix: PT polar UT
#3824
anyangml
closed
1 month ago
2
Add a reminder for the illegal memory error
#3822
Yi-FanLi
closed
1 month ago
1
ci: fix test-python test_durations and its caches
#3820
njzjz
closed
1 month ago
3
How to restart DPA-2 training?
#3819
zhbzhbzhbzhb
closed
1 month ago
0
Add a reminder for the illegal memory error
#3818
Yi-FanLi
closed
1 month ago
4
Test UT of devel branch
#3817
Chengqian-Zhang
closed
1 month ago
2
chore: rename j_must_have to j_deprecated and only warn about deprecated keys
#3816
njzjz
closed
1 month ago
4
fix: DPA1 should use masked gate when `excluded_types`
#3815
iProzd
closed
1 month ago
2
fix: lower the atol for DPA2 corner case
#3814
iProzd
closed
1 month ago
2
feat(dp/pt): refactor `se_e3` descriptor
#3813
iProzd
closed
1 month ago
3
Fix: PairTab Data
#3812
anyangml
closed
1 month ago
2
chore: cleanup out-of-date TODOs
#3811
njzjz
closed
1 month ago
2
docs: update DPA-1 reference
#3810
njzjz
closed
1 month ago
2
Recent unit tests failures
#3809
njzjz
closed
1 month ago
0
Can deepmd distinguish between O in the bulk phase and O in the gas?
#3806
XuFanffei
closed
1 month ago
1
feat(pt): consistent fine-tuning with init-model
#3803
iProzd
closed
3 weeks ago
4
lmp: improve error message when compute/fix is not found
#3801
njzjz
closed
1 month ago
2
fix: remove `--input_script` from `dp test`
#3800
njzjz
closed
1 month ago
2
[BUG] Seeds of descriptor/fitting in dpmodel are not passed to network
#3799
iProzd
closed
2 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
1 month 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
1 month ago
0
DeprecationWarning: invalid escape sequence '\.'
#3789
njzjz
closed
1 month ago
1
test(python): enable building PT OP
#3787
njzjz
closed
1 month ago
2
[BUG] Consistent test for DPA2 only reaches around 1e-10 atol between pt & dp
#3786
iProzd
opened
1 month ago
0
chore(pt): lower the atol for dpa2 test
#3785
iProzd
closed
1 month ago
2
tests: skip attention-related parameterize when attn_layer is 0
#3784
njzjz
closed
1 month ago
2
feat(pt): support complete form energy loss
#3782
iProzd
closed
1 month ago
2
feat(pt/tf/dp): support econf type embedding
#3781
iProzd
closed
1 month ago
2
doc: update doc for mixed:N batch size
#3780
CaRoLZhangxy
closed
1 month ago
2
[pre-commit.ci] pre-commit autoupdate
#3779
pre-commit-ci[bot]
closed
1 month ago
1
build(deps): bump pypa/cibuildwheel from 2.17 to 2.18
#3777
dependabot[bot]
closed
1 month ago
0
ci: speed up Python test
#3776
njzjz
closed
1 month ago
1
feat(pt): support disp_training and time_training in pt
#3775
iProzd
closed
1 month ago
2
fix: lcurve header wrong when no validation data
#3774
iProzd
closed
1 month 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
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