├── LICENSE ├── Lava_Wrapper_User_Manual_v1.docx ├── README.md └── main ├── Al99.eam.alloy ├── INCAR.inp ├── KPOINTS ├── Lava_Calculator.py ├── Lava_Config.py ├── Lava_Generator.py ├── Lava_Lammps_Header.py ├── Lava_Plotter.py ├── Lava_Utility.py ├── Lava_Vasp_Header.py ├── Lava_Wrapper.py ├── RunLammps.inp ├── RunLammps.sh ├── __pycache__ ├── Lava_Calculator.cpython-38.pyc ├── Lava_Config.cpython-38.pyc ├── Lava_Generator.cpython-38.pyc ├── Lava_Lammps_Header.cpython-38.pyc ├── Lava_Plotter.cpython-38.pyc ├── Lava_Utility.cpython-38.pyc └── Lava_Vasp_Header.cpython-38.pyc └── lmp_mpi /LICENSE: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/lanl/LAVA/HEAD/LICENSE -------------------------------------------------------------------------------- /Lava_Wrapper_User_Manual_v1.docx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/lanl/LAVA/HEAD/Lava_Wrapper_User_Manual_v1.docx -------------------------------------------------------------------------------- /README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/lanl/LAVA/HEAD/README.md -------------------------------------------------------------------------------- /main/Al99.eam.alloy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/lanl/LAVA/HEAD/main/Al99.eam.alloy -------------------------------------------------------------------------------- /main/INCAR.inp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/lanl/LAVA/HEAD/main/INCAR.inp -------------------------------------------------------------------------------- /main/KPOINTS: -------------------------------------------------------------------------------- 1 | 0 2 | Auto 3 | 80 4 | -------------------------------------------------------------------------------- /main/Lava_Calculator.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/lanl/LAVA/HEAD/main/Lava_Calculator.py -------------------------------------------------------------------------------- /main/Lava_Config.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/lanl/LAVA/HEAD/main/Lava_Config.py -------------------------------------------------------------------------------- /main/Lava_Generator.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/lanl/LAVA/HEAD/main/Lava_Generator.py -------------------------------------------------------------------------------- /main/Lava_Lammps_Header.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/lanl/LAVA/HEAD/main/Lava_Lammps_Header.py -------------------------------------------------------------------------------- /main/Lava_Plotter.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/lanl/LAVA/HEAD/main/Lava_Plotter.py -------------------------------------------------------------------------------- /main/Lava_Utility.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/lanl/LAVA/HEAD/main/Lava_Utility.py -------------------------------------------------------------------------------- /main/Lava_Vasp_Header.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/lanl/LAVA/HEAD/main/Lava_Vasp_Header.py -------------------------------------------------------------------------------- /main/Lava_Wrapper.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/lanl/LAVA/HEAD/main/Lava_Wrapper.py -------------------------------------------------------------------------------- /main/RunLammps.inp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/lanl/LAVA/HEAD/main/RunLammps.inp -------------------------------------------------------------------------------- /main/RunLammps.sh: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/lanl/LAVA/HEAD/main/RunLammps.sh -------------------------------------------------------------------------------- /main/__pycache__/Lava_Calculator.cpython-38.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/lanl/LAVA/HEAD/main/__pycache__/Lava_Calculator.cpython-38.pyc -------------------------------------------------------------------------------- /main/__pycache__/Lava_Config.cpython-38.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/lanl/LAVA/HEAD/main/__pycache__/Lava_Config.cpython-38.pyc -------------------------------------------------------------------------------- /main/__pycache__/Lava_Generator.cpython-38.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/lanl/LAVA/HEAD/main/__pycache__/Lava_Generator.cpython-38.pyc -------------------------------------------------------------------------------- /main/__pycache__/Lava_Lammps_Header.cpython-38.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/lanl/LAVA/HEAD/main/__pycache__/Lava_Lammps_Header.cpython-38.pyc -------------------------------------------------------------------------------- /main/__pycache__/Lava_Plotter.cpython-38.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/lanl/LAVA/HEAD/main/__pycache__/Lava_Plotter.cpython-38.pyc -------------------------------------------------------------------------------- /main/__pycache__/Lava_Utility.cpython-38.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/lanl/LAVA/HEAD/main/__pycache__/Lava_Utility.cpython-38.pyc -------------------------------------------------------------------------------- /main/__pycache__/Lava_Vasp_Header.cpython-38.pyc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/lanl/LAVA/HEAD/main/__pycache__/Lava_Vasp_Header.cpython-38.pyc -------------------------------------------------------------------------------- /main/lmp_mpi: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/lanl/LAVA/HEAD/main/lmp_mpi --------------------------------------------------------------------------------