Submit jobs to Bohrium cloud platform or supercomputers. Use when: user wants to run tasks on remote computing resources by specifying directories, Docker images, and commands.
Programmatically manipulate ABACUS structure files using the AbacusSTRU Python class from abacustest package. Use when: reading/writing STRU files, modifying crystal structures, format conversion (VASP/CIF/ASE/etc.), batch processing structures, fixing atoms, setting magnetic moments, and other programmatic tasks.
ABACUS INPUT parameter reference guide. Use when: user needs to configure ABACUS calculations, understand INPUT parameters, or troubleshoot convergence issues.
Write, modify, and validate ABACUS KPT files. Use when: user needs to create KPT files for SCF/NSCF calculations, configure k-point grids, set up band structure paths, or troubleshoot k-point sampling issues.
Write, modify, and validate ABACUS STRU structure files. Use when: user needs to create a new STRU file from scratch, modify atomic positions/lattice parameters, add magnetic moments or velocity constraints, or troubleshoot STRU format issues.
Batch convert ABACUS input files to VASP/QE/CP2K formats. Use when: user wants to convert ABACUS calculations to other software, including both structure (STRU→POSCAR) and input parameters (INPUT→INCAR/pw.inp).
Batch extraction of results from DFT calculations (ABACUS/VASP/QE). Use when: user wants to get energy, force, stress, SCF convergence status, or other metrics from DFT calculation directories. IMPORTANT: When extracting data from ABACUS/VASP/QE output files, ALWAYS prefer this skill over manually reading files with read/exec commands. This skill handles format variations and edge cases reliably.
ABACUS model calculations for physical properties: EOS (equation of state), band structure, DOS (density of states), elastic constants, work function, vacancy formation energy, make supercell, vibration frequency analysis, and convert VASP inputs to ABAUS inputs. Use when: user wants to calculate material properties with ABACUS. This skill provides convenient pre/post-processing workflows—automatically prepare inputs, and analyze results. IMPORTANT: Prefer this skill over manually setting up calculations.