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deepmodeling
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DeePTB
DeePTB: A deep learning package for tight-binding approach with ab initio accuracy.
GNU Lesser General Public License v3.0
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Update(doc): update deeptb-tbplas interfaces document
#167
floatingCatty
closed
6 months ago
0
update(doc): add basic api in doc
#166
floatingCatty
closed
6 months ago
0
update(doc): update document
#165
floatingCatty
closed
6 months ago
0
update yaml
#164
QG-phy
closed
6 months ago
0
ci: update publish-to-testpypi.yml
#163
QG-phy
closed
6 months ago
0
Dev
#162
QG-phy
closed
6 months ago
0
test 2.0.2
#161
QG-phy
closed
6 months ago
0
feat: update pyproject.toml and __init__.py to automatically get the version number.
#160
QG-phy
closed
6 months ago
0
update(pyproject.toml): To allow write out a _version.py file that contrains the current version information
#159
floatingCatty
closed
6 months ago
0
feat: add -v to get dptb version, and update the version.py to load version number and git version
#158
QG-phy
closed
6 months ago
0
docs: Update dftb.md with hBN model training steps and fix formatting
#157
QG-phy
closed
6 months ago
0
refactor: plotting code in dftb2nnsk.py fix push_decay method and update push options
#156
QG-phy
closed
6 months ago
0
Allow run model without providing AtomicData_options
#155
floatingCatty
closed
2 months ago
0
style: optmize the import of each submodule
#154
floatingCatty
closed
6 months ago
0
Optimizing module import
#153
floatingCatty
closed
6 months ago
1
fix: idp(data) in nnsk and deeptb, and refactor soc switch in hr2hk
#152
floatingCatty
closed
6 months ago
0
a unified Data test
#151
floatingCatty
opened
6 months ago
0
Support data parsing from popular DFT softwares.
#150
floatingCatty
opened
6 months ago
0
Optimizing data difference between dataset building and AtomicData.from_points/from_ase/...
#149
floatingCatty
opened
6 months ago
0
Optimizing eigenvalue parsing in ABACUS calculation
#148
floatingCatty
opened
6 months ago
0
fix error when using e3 module to plot band structure
#147
floatingCatty
closed
6 months ago
1
feat(curve_fitting.py): develop a curve fitting function that converts the dftb model to nnsk
#146
floatingCatty
closed
6 months ago
0
feat:add support to pass kpoints np.array to get band eigenvalues.
#145
QG-phy
closed
6 months ago
0
feat(data): add parse md trajectory of abacus
#144
floatingCatty
closed
6 months ago
0
Export the full trained PyTorch model to device-and-system-independent forms
#143
AlexanderZ11234
opened
6 months ago
0
fix(data): fix the bug in dm parse
#142
floatingCatty
closed
6 months ago
0
feat(nnsk): add decay overlap sk values for automatic orthogonalization
#141
floatingCatty
closed
6 months ago
0
Sktable
#140
QG-phy
closed
6 months ago
0
Fix(nnsk): NNSK class in nnsk.py to use the get() method when accessing the full orbital
#139
floatingCatty
closed
6 months ago
0
KeyError When Accessing '1d' in Dictionary During Checkpoint Loading for NNSK Training
#138
T-S-Liang
closed
6 months ago
1
test_pub_2.0.1
#137
QG-phy
closed
6 months ago
0
fix(se2): update the smooth function in getting env descriptor
#136
QG-phy
closed
6 months ago
0
fix(embeding): The numerical instability in construct the descriptors for high symmetry structures.
#135
floatingCatty
closed
6 months ago
0
feat(command): add cskf command to collect the skfiles into a pth database
#134
QG-phy
closed
6 months ago
0
feat(dftb): add support sk params from dftb skf files .
#133
QG-phy
closed
6 months ago
0
update write block function in command line
#132
floatingCatty
closed
6 months ago
0
Bump actions/setup-python from 4 to 5
#131
dependabot[bot]
closed
6 months ago
0
Bump actions/checkout from 3 to 4
#130
dependabot[bot]
closed
6 months ago
0
add E3 features (node/edge) to hamiltonian/density blocks
#129
floatingCatty
closed
6 months ago
0
update run.py:
#128
QG-phy
closed
6 months ago
0
update h-BN example, ckpt and the related doc.
#127
QG-phy
closed
6 months ago
0
update mix.ep50.pth, mix.iter500.pth and train_config.json
#126
QG-phy
closed
6 months ago
0
Dev
#125
QG-phy
closed
6 months ago
0
Dev
#124
QG-phy
closed
6 months ago
0
dev2main ready for release.
#123
QG-phy
closed
6 months ago
0
update doc and Sn soc example
#122
QG-phy
closed
7 months ago
0
Darg doc
#121
QG-phy
closed
7 months ago
0
Darg doc
#120
QG-phy
closed
7 months ago
0
Update input_tags.rst
#119
QG-phy
closed
7 months ago
0
Create input_tags.md
#118
QG-phy
closed
7 months ago
0
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