vasp_ase
Professional skill for setting up, executing, and debugging VASP DFT calculations using the Atomic Simulation Environment (ASE).
npx skills add majiayu000/claude-skill-registry --skill vasp-ase --agent claude-code
Same command for any agent — swap --agent for codex, cursor, copilot.
Weekly change comes from our own snapshots, not the repository page — it measures attention, not adoption.
# VASP ASE Skill This skill allows the agent to interface with VASP on high-performance computing (HPC) systems like the DGX A100. It focuses on using ASE as the wrapper for clean Pythonic control. ## 🛠 Prerequisites - **Environment Variables:** `VASP_PP_PATH` must point to the directory containing `potpaw_PBE`, etc. - **Dependencies:** `ase` and `pymatgen` (optional but recommended for analysis) must be installed in the `(base)` conda environment. - **VASP Executable:** Access to `vasp_std`, `vasp_gam`, or `vasp_ncl`. ## 📜 Execution Instructions ### 1. Setup & Initialization Always initialize the VASP calculator using the `ase.calculators.vasp.Vasp` class. - **Default Check:** If the user doesn't specify, use `xc='PBE'`, `kpts=(4, 4, 4)`, and `encut=520`. - **Parallelization:** On this DGX system, use `mpirun` or `srun`. Example command: `command='mpirun -np 16 vasp_std > vasp.out'` ### 2. Geometry Optimization Template ```python from ase.io import read from ase.calculators.vasp import Vasp from ase.optimize import BFGS atoms = read('POSCAR') calc = Vasp(directory='run_dir', command='mpirun -np 16 vasp_std', xc='PBE', encut=520, ismear=0, sigma=0.05, lreal='Auto', nsw=100, ibrio
- 🛠 Prerequisites
- 📜 Execution Instructions
- 1. Setup & Initialization
- 2. Geometry Optimization Template
- 3. Error Handling & Troubleshooting
- 🧪 Validation Step
- 📂 Output Management
What does the vasp_ase skill do?
Professional skill for setting up, executing, and debugging VASP DFT calculations using the Atomic Simulation Environment (ASE).
How do I install it?
Run `npx skills add majiayu000/claude-skill-registry --skill vasp-ase --agent claude-code` — it drops the skill into your project so the agent can pick it up. Swap the --agent value for codex, cursor or copilot if you use one of those.
Where does this skill come from?
From majiayu000/claude-skill-registry, a repository with 534 stars. We read it straight from the repository tree rather than a submitted listing, so what you see here is what is actually published.
Is a popular skill a good skill?
Not necessarily. Stars measure attention, not adoption — a repository can trend for a week and be abandoned. That is why we show the weekly change from our own snapshots next to the total, instead of a single flattering number.