├── .gitignore ├── README.md ├── asi_io.py ├── example.ipynb ├── maxvol.py ├── maxvol_cpu.py ├── maxvol_gpu.py ├── select_active.py ├── select_extend.py ├── select_gamma.py └── tools.py /.gitignore: -------------------------------------------------------------------------------- 1 | __pycache__ 2 | active_set.asi 3 | nep.txt 4 | *.xyz 5 | *.png -------------------------------------------------------------------------------- /README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/psn417/nep_extrapolation/HEAD/README.md -------------------------------------------------------------------------------- /asi_io.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/psn417/nep_extrapolation/HEAD/asi_io.py -------------------------------------------------------------------------------- /example.ipynb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/psn417/nep_extrapolation/HEAD/example.ipynb -------------------------------------------------------------------------------- /maxvol.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/psn417/nep_extrapolation/HEAD/maxvol.py -------------------------------------------------------------------------------- /maxvol_cpu.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/psn417/nep_extrapolation/HEAD/maxvol_cpu.py -------------------------------------------------------------------------------- /maxvol_gpu.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/psn417/nep_extrapolation/HEAD/maxvol_gpu.py -------------------------------------------------------------------------------- /select_active.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/psn417/nep_extrapolation/HEAD/select_active.py -------------------------------------------------------------------------------- /select_extend.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/psn417/nep_extrapolation/HEAD/select_extend.py -------------------------------------------------------------------------------- /select_gamma.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/psn417/nep_extrapolation/HEAD/select_gamma.py -------------------------------------------------------------------------------- /tools.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/psn417/nep_extrapolation/HEAD/tools.py --------------------------------------------------------------------------------