A
licenseA
qualityC
maintenanceGives MCP clients read-only access to VASP calculations, checking inputs for mistakes before a job is submitted and reporting afterwards whether runs converged, final energies, largest forces on free atoms, band gaps per spin channel, warnings, and crash causes. It parses INCAR, POSCAR, POTCAR, KPOINTS, OUTCAR, vasprun.xml and job output straight from calculation folders, optionally confined to a configured root path.
5
MIT