├── .gitignore ├── LAMMPS_data_files ├── crystalline.data ├── crystalline_atoms.py ├── crystalline_equilibration.in ├── crystalline_w_rotation.py ├── random_atoms.py ├── random_minimize.in ├── rotatedcrystalline.data └── simple_crystalline.py ├── Polymers_Series ├── Creating_LAMMPS_Data_Files_Polymers │ ├── createchain.jl │ └── polymerchain.in └── Creating_Polymers_Part_2 │ └── createchain.jl ├── README.md ├── potentials ├── AlSiMgCuFe.meam └── library.meam └── scripts └── rotatelammpsdata.py /.gitignore: -------------------------------------------------------------------------------- 1 | *~ 2 | .nfs* 3 | -------------------------------------------------------------------------------- /LAMMPS_data_files/crystalline.data: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/bdhuddleston/encodeventor/HEAD/LAMMPS_data_files/crystalline.data -------------------------------------------------------------------------------- /LAMMPS_data_files/crystalline_atoms.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/bdhuddleston/encodeventor/HEAD/LAMMPS_data_files/crystalline_atoms.py -------------------------------------------------------------------------------- /LAMMPS_data_files/crystalline_equilibration.in: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/bdhuddleston/encodeventor/HEAD/LAMMPS_data_files/crystalline_equilibration.in -------------------------------------------------------------------------------- /LAMMPS_data_files/crystalline_w_rotation.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/bdhuddleston/encodeventor/HEAD/LAMMPS_data_files/crystalline_w_rotation.py -------------------------------------------------------------------------------- /LAMMPS_data_files/random_atoms.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/bdhuddleston/encodeventor/HEAD/LAMMPS_data_files/random_atoms.py -------------------------------------------------------------------------------- /LAMMPS_data_files/random_minimize.in: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/bdhuddleston/encodeventor/HEAD/LAMMPS_data_files/random_minimize.in -------------------------------------------------------------------------------- /LAMMPS_data_files/rotatedcrystalline.data: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/bdhuddleston/encodeventor/HEAD/LAMMPS_data_files/rotatedcrystalline.data -------------------------------------------------------------------------------- /LAMMPS_data_files/simple_crystalline.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/bdhuddleston/encodeventor/HEAD/LAMMPS_data_files/simple_crystalline.py -------------------------------------------------------------------------------- /Polymers_Series/Creating_LAMMPS_Data_Files_Polymers/createchain.jl: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/bdhuddleston/encodeventor/HEAD/Polymers_Series/Creating_LAMMPS_Data_Files_Polymers/createchain.jl -------------------------------------------------------------------------------- /Polymers_Series/Creating_LAMMPS_Data_Files_Polymers/polymerchain.in: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/bdhuddleston/encodeventor/HEAD/Polymers_Series/Creating_LAMMPS_Data_Files_Polymers/polymerchain.in -------------------------------------------------------------------------------- /Polymers_Series/Creating_Polymers_Part_2/createchain.jl: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/bdhuddleston/encodeventor/HEAD/Polymers_Series/Creating_Polymers_Part_2/createchain.jl -------------------------------------------------------------------------------- /README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/bdhuddleston/encodeventor/HEAD/README.md -------------------------------------------------------------------------------- /potentials/AlSiMgCuFe.meam: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/bdhuddleston/encodeventor/HEAD/potentials/AlSiMgCuFe.meam -------------------------------------------------------------------------------- /potentials/library.meam: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/bdhuddleston/encodeventor/HEAD/potentials/library.meam -------------------------------------------------------------------------------- /scripts/rotatelammpsdata.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/bdhuddleston/encodeventor/HEAD/scripts/rotatelammpsdata.py --------------------------------------------------------------------------------