├── README.md ├── ase_tools ├── __init__.py ├── ase_ir.py ├── ase_ir_parallel.py ├── atoms_tools.py ├── constraints.py ├── conversion_tools.py ├── grimme_calculator.py ├── interpolate.py ├── lattice_factories.py ├── outcar.py ├── vdw.py └── xdatcar.py ├── scripts ├── chgadd.py ├── chgdiff.py ├── curvefit.py ├── read_write.py ├── repeat.py ├── slice.py ├── splitparchg.py ├── vtotav.py └── write_traj.py └── setup.py /README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/znotft/ase_tools/HEAD/README.md -------------------------------------------------------------------------------- /ase_tools/__init__.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/znotft/ase_tools/HEAD/ase_tools/__init__.py -------------------------------------------------------------------------------- /ase_tools/ase_ir.py: 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