├── .gitignore ├── LICENSE.md ├── README.rst ├── docs ├── Makefile ├── _config.yml ├── conf.py ├── gasp.rst ├── index.rst ├── make.bat └── usage.md ├── examples ├── Al-ZrAl-CuAl_pd_lammps │ ├── README.rst │ ├── ZrCuAl.eam.alloy │ ├── calllammps │ ├── ga_input.yaml │ ├── in.min │ ├── partial_phase_diagram.png │ └── ref_states │ │ ├── POSCAR.Al │ │ ├── POSCAR.AlCu │ │ └── POSCAR.AlZr ├── Au_clusters_lammps │ ├── Au_u3.eam │ ├── README.rst │ ├── calllammps │ ├── ga_input.yaml │ ├── icosahedron.png │ └── in.min ├── Au_wires_lammps │ ├── Au_u3.eam │ ├── README.rst │ ├── calllammps │ ├── ga_input.yaml │ ├── in.min │ └── wire.png └── SiO2_2D_gulp │ ├── README.rst │ ├── callgulp │ ├── ga_input.yaml │ ├── header_file │ └── potential_file ├── gasp ├── __init__.py ├── development.py ├── energy_calculators.py ├── general.py ├── geometry.py ├── objects_maker.py ├── organism_creators.py ├── parameters_printer.py ├── population.py ├── post_processing │ ├── __init__.py │ └── plotter.py ├── scripts │ ├── plot_phase_diagram.py │ ├── plot_progress.py │ ├── plot_system_size.py │ ├── replace_tabs.py │ └── run.py ├── tests │ ├── __init__.py │ └── test.py └── variations.py └── setup.py /.gitignore: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/henniggroup/GASP-python/HEAD/.gitignore -------------------------------------------------------------------------------- /LICENSE.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/henniggroup/GASP-python/HEAD/LICENSE.md -------------------------------------------------------------------------------- /README.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/henniggroup/GASP-python/HEAD/README.rst -------------------------------------------------------------------------------- /docs/Makefile: 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