test_pub_2.0.1 #137
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test_pub_2.0.1 #137
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* update mix.ep50.pth, mix.iter500.pth and train_config.json * update hBN example * docs: update hands_on.md
* update run.py: support change device and dtype when postprocess the model * update argcheck.py * update argcheck.py
* stack changes * fix test ham to feature
* update write block * update task naming for each mdoel
* add xitorch interp1d * feat: create dptb/utils/_xitorch/__init__.py * update C_chain example * add sk * read skfile and load sk para * update sk_param.py * update onsite.py: add support load onsite E from the dftb skf files. * update sk_param.py * update sk_param.py * add hopping dptb * add core for dftb support. * update sk_param.py: make the outof skparams in the same format as nnsk model parameters. * update dftbsk.py： make the skparas from skf files in the same style of nnsk. * update hopping_dptb.py * update onsite.py * update dftbsk.py and nnsk.py * add new mix type: dftb + nnenv * update build.py * update build.py and dftbsk.py * update deeptb.py * add build_model for dftbsk and dftbsk+nnenv two new mode. * add hBN dftb example * fix(SKParam): Update SKParam class to handle missing keys in skdict and raise appropriate errors. Add unit tests for SKParam class. * feat(train): Add skints loss function for training with nnsk model * test(hopping_dptb): Update dftb/hopping_dptb.py and add test_dftbsk.py * test(build_model): Update deeptb.py and test_build_model.py with dftbsk changes * test: Refactor test_build_model.py to remove unnecessary blank lines and add validation for model_options in test_build_model_failure() * update deeptb.py * test(test_sktb): to add new tests for dftbsk and nnsk models * 📃 docs(dftb): Update hBN_dftb example with new data and input files * Update deeptb.py
…instead of the last 3 columns. Update _SE2Descriptor class in se2.py to set the flow parameter to "target_to_source". and add radial info into env matrix (#135)
…abase (#134) * add xitorch interp1d * feat: create dptb/utils/_xitorch/__init__.py * update C_chain example * add sk * read skfile and load sk para * update sk_param.py * update onsite.py: add support load onsite E from the dftb skf files. * update sk_param.py * update sk_param.py * add hopping dptb * add core for dftb support. * update sk_param.py: make the outof skparams in the same format as nnsk model parameters. * update dftbsk.py： make the skparas from skf files in the same style of nnsk. * update hopping_dptb.py * update onsite.py * update dftbsk.py and nnsk.py * add new mix type: dftb + nnenv * update build.py * update build.py and dftbsk.py * update deeptb.py * add build_model for dftbsk and dftbsk+nnenv two new mode. * add hBN dftb example * fix(SKParam): Update SKParam class to handle missing keys in skdict and raise appropriate errors. Add unit tests for SKParam class. * feat(train): Add skints loss function for training with nnsk model * test(hopping_dptb): Update dftb/hopping_dptb.py and add test_dftbsk.py * test(build_model): Update deeptb.py and test_build_model.py with dftbsk changes * test: Refactor test_build_model.py to remove unnecessary blank lines and add validation for model_options in test_build_model_failure() * update deeptb.py * test(test_sktb): to add new tests for dftbsk and nnsk models * 📃 docs(dftb): Update hBN_dftb example with new data and input files * 🦄 refactor(SKParam): Update SKParam class to include HubdU and Occu in skdict * Update deeptb.py * ✨ feat(cskf): Add collectskf.py to collect sktb params from sk files * 🧪 test(csfk): update test_skparam to add unit test for cskf command * 📃 docs(dftb): add docs about dftb example into index.rst * Fix bugs in SE2Aggregation and _SE2Descriptor classes * add example mos2 * update hBN example
* 🐞 fix(se2): update the smooth function in getting env descriptor * test: update test_emb_se2.py * test: update test_emb_se2.py
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