deepmodeling DeePTB issues

deepmodeling / 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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issues

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add overlap output in feature_to_block

#208 AsymmetryChou opened 2 weeks ago
1
Add TensorBoard Support

#207 QG-phy closed 2 weeks ago
0
feat: add tensorboard support

#206 Franklalalala closed 2 weeks ago
3
fix bug in LMDB dataset's e3statistics

#205 floatingCatty closed 3 weeks ago
0
update ckpt ref

#204 floatingCatty closed 1 month ago
0
add: e3 example data

#203 floatingCatty closed 1 month ago
0
Update full option list

#202 QG-phy closed 1 month ago
0
Update doc

#201 QG-phy closed 1 month ago
0
refactor(data preprocess): remove the cut off options from info.json

#200 QG-phy closed 1 month ago
0
Qg phy patch 1

#199 QG-phy closed 1 month ago
0
Update Dockerfile.main

#198 QG-phy closed 1 month ago
0
Fix: rmax set in e3 model

#197 floatingCatty closed 1 month ago
0
build(deps): bump docker/build-push-action from 5 to 6

#196 dependabot[bot] closed 2 months ago
0
Fix: subtract e_fermi from blocks in ToPybinding

#195 QG-phy closed 3 months ago
0
Update: support read multiple lmdb data file with LMDBDataset

#194 floatingCatty closed 2 months ago
0
Fix: CUDA availability check

#193 QG-phy closed 3 months ago
0
Update: support f/g/h orbital in sk hamiltonian

#192 floatingCatty closed 3 months ago
0
Fix: h5 group blocks

#191 floatingCatty closed 3 months ago
0
Fix: fix frame index to compatible with 0 starts

#190 floatingCatty closed 3 months ago
0
Update(default_dataset.py): compatible with dftio's dat format

#189 floatingCatty closed 3 months ago
0
Fix(tensor_product.py): fix the error when set radial embedding == False

#188 floatingCatty closed 3 months ago
0
update lem.py, fix the natom error

#187 floatingCatty closed 3 months ago
0
feat: add api to pybinding

#186 QG-phy closed 3 months ago
0
support pybinding

#185 QG-phy closed 3 months ago
0
fix: delete checkpoint files exceeding maximum limit

#184 QG-phy closed 3 months ago
0
Update: Organize e3, add e3 statistics in LMDB dataset and add e3 fitting of overlap

#183 floatingCatty closed 3 months ago
1
fix: the error occur when loading checkpoint from cuda to cpu or to cuda to continuous training

#182 floatingCatty closed 3 months ago
0
feat(loss): add new loss options to control number bands to exclude in in dft bands.

#181 QG-phy closed 3 months ago
0
add remove norb in common options.

#180 QG-phy opened 3 months ago
0
fix(deeptb.py): fix the bug raised when loading model from cuda and run on cpu

#178 floatingCatty closed 3 months ago
0
Feature: add support for Lmdb dataset

#177 floatingCatty closed 3 months ago
0
add a new fermi level calculation method in band.py and its example

#176 AsymmetryChou closed 2 months ago
0
fix bug when dataset only has one atom and one frame

#175 AsymmetryChou closed 3 months ago
0
Feature(PyG data): support nested tensor's dtype and device transformation

#174 floatingCatty closed 3 months ago
0
docs: update readme, easy install and contributing guide

#173 QG-phy closed 4 months ago
0
feat:add support for molecular data.

#172 QG-phy closed 4 months ago
0
Feature(nested tensor): support nested tensors for batchlize sampling of irregular shape data

#171 floatingCatty closed 4 months ago
1
Add support for data batchlization of structures with different shapes of kpoints and eigenvalues.

#170 floatingCatty closed 4 months ago
0
docs(example): deletes useless examples

#169 QG-phy closed 4 months ago
0
dftb model and save to ckpt. then it can be loaded to run.

#168 QG-phy closed 1 month ago
0
Update(doc): update deeptb-tbplas interfaces document

#167 floatingCatty closed 4 months ago
0
update(doc): add basic api in doc

#166 floatingCatty closed 4 months ago
0
update(doc): update document

#165 floatingCatty closed 4 months ago
0
update yaml

#164 QG-phy closed 4 months ago
0
ci: update publish-to-testpypi.yml

#163 QG-phy closed 4 months ago
0
Dev

#162 QG-phy closed 4 months ago
0
test 2.0.2

#161 QG-phy closed 4 months ago
0
feat: update pyproject.toml and __init__.py to automatically get the version number.

#160 QG-phy closed 4 months ago
0
update(pyproject.toml): To allow write out a _version.py file that contrains the current version information

#159 floatingCatty closed 4 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 4 months ago
0