mpinterfaces¶
MPinterfaces is a python package that enables high throughput Density Functional Theory(DFT) analysis of arbitrary material interfaces(two dimensional materials, hetero-structure, ligand capped nanoparticles and surfaces in the presence of solvents) using VASP, VASPsol, LAMMPS, materialsproject database as well as their open source tools and a little bit of ase.
Environment Modules¶
Run module spider mpinterfaces to find out what environment modules are available for this application.
System Variables¶
- HPC_MPINTERFACES_DIR - installation directory
- HPC_MPINTERFACES_BIN - executable directory