Lammps Workflows
Use when the task involves LAMMPS atomistic simulation workflows, including input script creation, minimize, NVT, NPT, and restart setups, force-field and data-file checks, log.lammps review, restart handling, and scheduler scripts.
Qe Workflows
Use when the task involves Quantum ESPRESSO workflows, including pw.x input preparation, scf, relax, dos.x, projwfc.x, and bands.x setups, pseudopotential and scratch layout checks, restart handling, pw.x output review, convergence checks, and Slurm or PBS job scripts.
Abinit Analysis
Use when the task is to analyze completed or partially completed ABINIT results, including extracting total energies, convergence or restart status, comparing multiple ABINIT runs, and summarizing .abo outputs.
Vasp Analysis
Use when the task is to analyze completed or partially completed VASP results, including energy extraction, convergence interpretation, structure or force summaries, comparing multiple VASP runs, and writing compact reports from OUTCAR, OSZICAR, INCAR, or POSCAR.