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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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[pre-commit.ci] pre-commit autoupdate
#3883
pre-commit-ci[bot]
closed
2 weeks ago
1
build(deps): bump docker/build-push-action from 5 to 6
#3882
dependabot[bot]
closed
2 weeks ago
1
CI: set up CUDA environment
#3881
njzjz
closed
2 weeks ago
7
feat: add seeds to dpmodel and fix seeds in tf & pt
#3880
njzjz
closed
2 weeks ago
5
fix: add mendeleev to dependencies; remove dpdata; remove catching ImportError
#3878
njzjz
closed
2 weeks ago
4
pt: add 4 tabulate_fusion op
#3877
cherryWangY
closed
1 week ago
3
Feat/add dos finetune UT
#3876
anyangml
closed
2 weeks ago
2
docs: improve multi-backend documentation
#3875
njzjz
closed
3 weeks ago
2
Revert "fix(ci): pin uv to 0.2.10"
#3874
njzjz
closed
3 weeks ago
2
test(pt/dp): add universal uts for all models
#3873
iProzd
closed
6 days ago
3
docs: fix footnote
#3872
njzjz
closed
3 weeks ago
2
[Feature Request] add multi-task arguments
#3871
njzjz
closed
2 days ago
0
fix(ci): pin uv to 0.2.10
#3870
njzjz
closed
3 weeks ago
3
[Feature Request] Support using user input when finetuning in TF.
#3869
iProzd
opened
3 weeks ago
0
feat pt : Support property fitting in `devel` branch
#3867
Chengqian-Zhang
opened
3 weeks ago
4
[Feature Request] Support property fitting in `devel` branch
#3866
Chengqian-Zhang
opened
3 weeks ago
0
Add interface to multi-fitting architecture
#3865
ChiahsinChu
closed
3 weeks ago
2
build(wheel): unpin h5py on aarch64
#3864
github-actions[bot]
opened
3 weeks ago
0
[pre-commit.ci] pre-commit autoupdate
#3863
pre-commit-ci[bot]
closed
3 weeks ago
1
breaking: use all sets for training and test
#3862
njzjz
closed
3 weeks ago
2
fix(tf): throw RuntimeError for se_a + type_embedding
#3861
njzjz
closed
3 weeks ago
2
Only the last set.xxxx of a LabeledSytem is tested in 'dp test'
#3860
Carrotkingdom
closed
3 weeks ago
2
[Feature Request] Allow one model with multiple fitting networks
#3859
ChiahsinChu
opened
4 weeks ago
6
DPA2 potential function problem
#3858
xwxwshi
closed
4 weeks ago
4
fix(pt): improve out-of-memory capture
#3857
njzjz
closed
3 weeks ago
2
fix(test): make unit tests deterministic
#3856
njzjz
closed
3 weeks ago
9
fix(tf): fix modifier_type in DeepEval
#3855
njzjz
closed
4 weeks ago
2
DEEPMD WARNING: The following nodes are not in the graph
#3854
Duanmu37
closed
1 month ago
1
fix(Q1): merge #3836 in 2024Q1
#3852
iProzd
closed
1 month ago
2
feat: add has_message_passing API
#3851
njzjz
closed
4 weeks ago
2
[pre-commit.ci] pre-commit autoupdate
#3850
pre-commit-ci[bot]
closed
4 weeks ago
2
feat: support generating JSON schema for integration with VSCode
#3849
njzjz
closed
1 month ago
2
[BUG] recent occasional UT failure bug
#3847
njzjz
closed
3 weeks ago
1
ci: bump ase to 3.23.0
#3846
njzjz
closed
1 month ago
2
chore: remove type embedding TODO from se_r serialize
#3845
njzjz
closed
1 month ago
2
fix: use `get_model_def_script` method
#3843
iProzd
closed
1 month ago
2
fix: rm unused import of `__version__`
#3842
iProzd
closed
1 month ago
2
fix: correct `exclude_types` in descriptors
#3841
iProzd
closed
1 month ago
2
Feat: add `se_atten_v2`to PyTorch and DP
#3840
Chengqian-Zhang
closed
4 weeks ago
7
fix(pt): loose tolerance for TransTest
#3838
njzjz
closed
1 month ago
4
fix: bugs in uts for polar and dipole fit
#3837
iProzd
closed
1 month ago
2
fix(pt): improve out-of-memory handling
#3836
njzjz
closed
1 month ago
2
fix: fix ipi package
#3835
njzjz
closed
1 month ago
2
fix: fix DeepGlobalPolar and DeepWFC initlization
#3834
njzjz
closed
1 month ago
2
[BUG] recent occasional UT failure
#3833
njzjz
closed
1 month ago
0
docs: improve se_atten documentation
#3832
njzjz
closed
1 month ago
2
[Feature Request] add `se_atten_v2` and redirect `dpa1` to `se_atten_v2`
#3831
njzjz
closed
4 weeks 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
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