├── .gitignore ├── .gitmodules ├── LAMMPS-input ├── README.md ├── create_parameters.py ├── input.lammps ├── parameters.lammps └── run.sh ├── LICENSE ├── README.md ├── calculateDOS.ipynb ├── figures ├── dos-dark.png ├── dos-light.png ├── vacf-dark.png └── vacf-light.png └── utilitiesDOS.py /.gitignore: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/simongravelle/DOS-VACF-LAMMPS/HEAD/.gitignore -------------------------------------------------------------------------------- /.gitmodules: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/simongravelle/DOS-VACF-LAMMPS/HEAD/.gitmodules -------------------------------------------------------------------------------- /LAMMPS-input/README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/simongravelle/DOS-VACF-LAMMPS/HEAD/LAMMPS-input/README.md -------------------------------------------------------------------------------- /LAMMPS-input/create_parameters.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/simongravelle/DOS-VACF-LAMMPS/HEAD/LAMMPS-input/create_parameters.py -------------------------------------------------------------------------------- /LAMMPS-input/input.lammps: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/simongravelle/DOS-VACF-LAMMPS/HEAD/LAMMPS-input/input.lammps -------------------------------------------------------------------------------- /LAMMPS-input/parameters.lammps: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/simongravelle/DOS-VACF-LAMMPS/HEAD/LAMMPS-input/parameters.lammps -------------------------------------------------------------------------------- /LAMMPS-input/run.sh: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/simongravelle/DOS-VACF-LAMMPS/HEAD/LAMMPS-input/run.sh -------------------------------------------------------------------------------- /LICENSE: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/simongravelle/DOS-VACF-LAMMPS/HEAD/LICENSE -------------------------------------------------------------------------------- /README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/simongravelle/DOS-VACF-LAMMPS/HEAD/README.md -------------------------------------------------------------------------------- /calculateDOS.ipynb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/simongravelle/DOS-VACF-LAMMPS/HEAD/calculateDOS.ipynb -------------------------------------------------------------------------------- /figures/dos-dark.png: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/simongravelle/DOS-VACF-LAMMPS/HEAD/figures/dos-dark.png -------------------------------------------------------------------------------- /figures/dos-light.png: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/simongravelle/DOS-VACF-LAMMPS/HEAD/figures/dos-light.png -------------------------------------------------------------------------------- /figures/vacf-dark.png: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/simongravelle/DOS-VACF-LAMMPS/HEAD/figures/vacf-dark.png -------------------------------------------------------------------------------- /figures/vacf-light.png: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/simongravelle/DOS-VACF-LAMMPS/HEAD/figures/vacf-light.png -------------------------------------------------------------------------------- /utilitiesDOS.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/simongravelle/DOS-VACF-LAMMPS/HEAD/utilitiesDOS.py --------------------------------------------------------------------------------