v2.0.3
What's Changed
Feature
- Feature(nested tensor): support nested tensors for batchlize sampling of irregular shape data by @floatingCatty in #171
- feat:add support for molecular data. by @QG-phy in #172
- Feature(PyG data): support nested tensor's dtype and device transformation by @floatingCatty in #174
- add a new fermi level calculation method in band.py and its example by @AsymmetryChou in #176
- Feature: add support for Lmdb dataset by @floatingCatty in #177
- feat(loss): add new loss options to control number bands to exclude in in dft bands. by @QG-phy in #181
- Update: Organize e3, add e3 statistics in LMDB dataset and add e3 fitting of overlap by @floatingCatty in #183
- feat: add api to pybinding by @QG-phy in #186
- Update: support read multiple lmdb data file with LMDBDataset by @floatingCatty in #194
Fix:
- fix bug when dataset only has one atom and one frame by @AsymmetryChou in #175
- fix(deeptb.py): fix the bug raised when loading model from cuda and run on cpu by @floatingCatty in #178
- fix: the error occur when loading checkpoint from cuda to cpu or to cuda to continuous training by @floatingCatty in #182
- fix: delete checkpoint files exceeding maximum limit by @QG-phy in #184
- update lem.py, fix the natom error by @floatingCatty in #187
- Fix(tensor_product.py): fix the error when set radial embedding == False by @floatingCatty in #188
- Fix: fix frame index to compatible with 0 starts by @floatingCatty in #190
- Fix: h5 group blocks by @floatingCatty in #191
- Fix: CUDA availability check by @QG-phy in #193
- Update: support f/g/h orbital in sk hamiltonian by @floatingCatty in #192
- Fix: subtract e_fermi from blocks in ToPybinding by @QG-phy in #195
- build(deps): bump docker/build-push-action from 5 to 6 by @dependabot in #196
DOC
- update(doc): update document by @floatingCatty in #165
- update(doc): add basic api in doc by @floatingCatty in #166
- Update(doc): update deeptb-tbplas interfaces document by @floatingCatty in #167
- docs(example): deletes useless examples by @QG-phy in #169
- docs: update readme, easy install and contributing guide by @QG-phy in #173
Full Changelog: v2.0.2...v2.0.3