Dev #18
Merged
Dev #18
Conversation
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
…siteDB_hartree. the onsideDB_ev is just for reader to read the values. (#2) Co-authored-by: qqgu <[email protected]>
* update readme (#5) * update readme includes the deeptb paper link. --------- * Update README.md * add 1 million atoms figure * Update README.md * Update README.md * Add files via upload * Add files via upload * Add files via upload add flexibility figure * Nrl qg (#7) * update hBN example * add the xdat.traj in hbn sparse data. * Create unit_test.yml add unit test config file * Update unit_test.yml * update unit test for github * update unit test * update unit test config * try install openblas in advance * test * test * test * test * test * test * test * test * test * test * test * test * update * update Dockerfile image automaking and unit test * test action * add Dockerfile * update Dockerfile * update dockerfile * update dockerfile * update dockerfile * update dockerfile * update dockerfile * update dockerfile * update dockerfile * update * update unit_test.yml * update uni_test.yml * update unit_test * test ut (#12) * test ut * update unit_test * update unit_test * update unit_test * update unit_test * update unit_test * update unit_test * update unit_test * update * update unit_test * update unit_test * update unit_Test * update unit_test * update unit_test * update unit_test * update self-hosted runner * update unit_test * update unit_test * test output * update unit_test * update unit_test * update unit_test * update * update * update * update unit_test * update why it does not work??? * update ut * update unit_test * update unit_test * update unit_test * update unit test * update unit_test * update unit_test * update unit_test * update unit_test to remove push trigger --------- Co-authored-by: Qiangqiang Gu <[email protected]>
* update docs * rename doc to docs
SharpLonde
added a commit
to SharpLonde/DeePTB
that referenced
this pull request
Jan 30, 2024
QG-phy
added a commit
that referenced
this pull request
Feb 2, 2024
* add data * adapt data and nn module of nequip into deeptb * just modify some imports * update torch-geometry * add kpoint eigenvalue support * add support for nested tensor * update * update data and add batchlize hamiltonian * update se3 rotation * update test * update * debug e3 * update hamileig * delete nequip nn and write our own based on PyG * update nn * nn refactor, write hamiltonian and hop function * update sk hamiltonian and onsite function * refactor sktb and add register for descriptor * update param prototype and dptb * refactor index mapping to data transform * debug sktb and e3tb module * finish debuging sk and e3 * update data interfaces * update r2k and transform * remove dash line in file names * fnishied debugging deeptb module * finish debugging hr2hk * update overlap support * update base trainer and example quantities * update build model * update trainer * update pyproject.toml dependencies * update bond reduction and self-interaction * debug nnsk * nnsk run succeed, add from v1 json model * add nnsk test example of AlAs coupond system * Add 'ABACUSDataset' in data module (#9) * Prototype code for loading Hamiltonian * add 'ABACUSDataset' in data module * modified "basis.dat" storage & can load overlap * recover some original dataset settings * add ABACUSDataset in init * debug new dptb and trainer * debug datasets * pass cmd line train mod to new model and data * add some comments in neighbor_list_and_relative_vec. * add overlap fitting support * update baseline descriptor and debug validationer * update e3deeph module * update deephe3 module * Added ABACUSInMemoryDataset in data module (#11) * Prototype code for loading Hamiltonian * add 'ABACUSDataset' in data module * modified "basis.dat" storage & can load overlap * recover some original dataset settings * add ABACUSDataset in init * Add the in memory version of ABACUSDataset * add ABACUSInMemoryDataset in data package * update dataset and add deephdataset * gpu support and debugging * add dptb+nnsk mix model, debugging build, restart * align run.py, test.py, main.py * debugging * final * add new model backbone on allegro * add new e3 embeding and lr schedular * Added `DefaultDataset` (#12) * Prototype code for loading Hamiltonian * add 'ABACUSDataset' in data module * modified "basis.dat" storage & can load overlap * recover some original dataset settings * add ABACUSDataset in init * Add the in memory version of ABACUSDataset * add ABACUSInMemoryDataset in data package * Added `DefaultDataset` and unified `ABACUSDataset` * improved DefaultDataset & add `dptb data` entrypoint for preprocess * update `build_dataset` * aggregating new data class * debug plugin savor and support atom specific cutoffs * refactor bond reduction and rme parameterization * add E3 fitting analysis and E3 rescale * update LossAnalysis and e3baseline model * update band calc and debug nnsk add orbitals * update datatype switch * Unified dataset IO (#13) * Prototype code for loading Hamiltonian * add 'ABACUSDataset' in data module * modified "basis.dat" storage & can load overlap * recover some original dataset settings * add ABACUSDataset in init * Add the in memory version of ABACUSDataset * add ABACUSInMemoryDataset in data package * Added `DefaultDataset` and unified `ABACUSDataset` * improved DefaultDataset & add `dptb data` entrypoint for preprocess * update `build_dataset` * update `data` entrypoint * Unified dataset IO & added ASE trajectory support * Add support to save `.pth` files with different `info.json` settings. * Bug fix in dealing with "ase" info. * updated `argcheck` for setinfo. * added setinfo check when building dataset. * file IO improvements * bug fix in loading `info.json` * update e3 descriptor and OrbitalMapper * Bug fix in reading trajectory data (#15) * add comment and complete eig loss * update new embedding and dependencies * New version of `E3statistics` (#17) * new version of `E3statistics` function added in DefaultDataset. * fix bug in dealing with scalars in `E3statistics` * add "decay" option in E3statistics to return edge length dependence * fix bug in getting rmes when doing stat & update argcheck * adding statistics initialization * debug nnsk batchlization and eigenvalues loading * debug nnsk * optimizing saving best checkpoint * Pr/44 (#19) * add comments QG * add comment QG * debug nnsk add orbital and strain * update `.npy` files loading procedure in DefaultDataset (#18) * optimizing init and restart param loading * update nnsk push thr * update mix model param and deeptb sktb param * BUG FIX in loading `kpoints.npy` files with `ndim==3` (#20) * bug fix in loading `kpoints.npy` files with `ndim==3` * added tests for nnsk training * main program for test_train * refactor test * update nrl * denote run --------- Co-authored-by: Sharp Londe <[email protected]> Co-authored-by: qqgu <[email protected]> Co-authored-by: Qiangqiang Gu <[email protected]>
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
Add this suggestion to a batch that can be applied as a single commit.
This suggestion is invalid because no changes were made to the code.
Suggestions cannot be applied while the pull request is closed.
Suggestions cannot be applied while viewing a subset of changes.
Only one suggestion per line can be applied in a batch.
Add this suggestion to a batch that can be applied as a single commit.
Applying suggestions on deleted lines is not supported.
You must change the existing code in this line in order to create a valid suggestion.
Outdated suggestions cannot be applied.
This suggestion has been applied or marked resolved.
Suggestions cannot be applied from pending reviews.
Suggestions cannot be applied on multi-line comments.
Suggestions cannot be applied while the pull request is queued to merge.
Suggestion cannot be applied right now. Please check back later.
update docs