LICENSE
MANIFEST.in
README.md
pyproject.toml
setup.py
example/01_core_sim/01_relax/POSCAR
example/01_core_sim/01_relax/README.md
example/01_core_sim/01_relax/run.sh
example/01_core_sim/02_bulk_modulus/POSCAR
example/01_core_sim/02_bulk_modulus/README.md
example/01_core_sim/02_bulk_modulus/run.sh
example/01_core_sim/03_md_nvt_npt/POSCAR
example/01_core_sim/03_md_nvt_npt/README.md
example/01_core_sim/03_md_nvt_npt/run.sh
example/01_core_sim/04_gibbs/POSCAR
example/01_core_sim/04_gibbs/README.md
example/01_core_sim/04_gibbs/run.sh
example/02_phonopy/01_pb/POSCAR
example/02_phonopy/01_pb/README.md
example/02_phonopy/01_pb/run.sh
example/02_phonopy/02_sr/POSCAR
example/02_phonopy/02_sr/README.md
example/02_phonopy/02_sr/run.sh
example/02_phonopy/03_qha/POSCAR
example/02_phonopy/03_qha/README.md
example/02_phonopy/03_qha/run.sh
example/02_phonopy/04_qscaild/POSCAR
example/02_phonopy/04_qscaild/README.md
example/02_phonopy/04_qscaild/run.sh
example/02_phonopy/05_tc/POSCAR
example/02_phonopy/05_tc/README.md
example/02_phonopy/05_tc/run.sh
example/02_phonopy/06_ft/POSCAR
example/02_phonopy/06_ft/README.md
example/02_phonopy/06_ft/run.sh
example/03_utils/01_md_utils/POSCAR
example/03_utils/01_md_utils/README.md
example/03_utils/01_md_utils/run.sh
example/03_utils/02_struct_model/POSCAR
example/03_utils/02_struct_model/README.md
example/03_utils/02_struct_model/run.sh
example/03_utils/03_dynaphopy/POSCAR
example/03_utils/03_dynaphopy/README.md
example/03_utils/03_dynaphopy/run.sh
example/04_training/01_dataset/POSCAR
example/04_training/01_dataset/README.md
example/04_training/01_dataset/run.sh
example/04_training/02_finetune_eval/POSCAR
example/04_training/02_finetune_eval/README.md
example/04_training/02_finetune_eval/converted-from-ML_AB.xyz
example/04_training/02_finetune_eval/run.sh
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macer/defaults.py
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