菜单
Use for non-VASP input/output tasks in pymatgen.io: CIF/XYZ/Gaussian/OpenBabel and DFT/MD code IO such as CP2K, Q-Chem, ABINIT, LAMMPS, FEFF, NWChem, Quantum ESPRESSO, Wannier90, phonopy/shengbte, etc.
用 Codex 或 Claude 帮你安装 复制这段 Prompt，粘贴到 Codex、Claude 或其他助手里，让它检查 Skill 页面并帮你完成安装。
基于 SOC 职业分类
Structured brainstorming and ideation facilitation using proven creativity techniques. Use when users want to generate ideas, explore solutions, break through creative blocks, or need facilitated ideation sessions. Triggers include requests like 'help me brainstorm,' 'generate ideas for,' 'creative solutions to,' or 'think of alternatives.'
Use when investigating why something happened and need to distinguish correlation from causation, identify root causes vs symptoms, test competing hypotheses, control for confounding variables, or design experiments to validate causal claims. Invoke when debugging systems, analyzing failures, researching health outcomes, evaluating policy impacts, or when user mentions root cause, causal chain, confounding, spurious correlation, or asks "why did this really happen?"
Use when comparing multiple named alternatives across several criteria, need transparent trade-off analysis, making group decisions requiring alignment, choosing between vendors/tools/strategies, stakeholders need to see decision rationale, balancing competing priorities (cost vs quality vs speed), user mentions "which option should we choose", "compare alternatives", "evaluate vendors", "trade-offs", or when decision needs to be defensible and data-driven.
Use when dealing with complex systems that need simplification, identifying bottlenecks or critical failure points, redesigning architecture or processes for better performance, breaking down problems that feel overwhelming, analyzing dependencies to understand ripple effects, user mentions "this is too complex", "where's the bottleneck", "how do we redesign this", "what are the key components", or when optimization requires understanding how parts interact.
Use when optimizing multi-factor systems with limited experimental budget, screening many variables to find the vital few, discovering interactions between parameters, mapping response surfaces for peak performance, validating robustness to noise factors, or when users mention factorial designs, A/B/n testing, parameter tuning, process optimization, or experimental efficiency.
Use when you have validated symmetry groups and need to design neural network architecture that respects those symmetries. Invoke when user mentions equivariant layers, G-CNN, e3nn, steerable networks, building symmetry into model, or needs architecture recommendations for specific symmetry groups. Provides architecture patterns and implementation guidance.
| name | pymatgen-io |
| description | Use for non-VASP input/output tasks in pymatgen.io: CIF/XYZ/Gaussian/OpenBabel and DFT/MD code IO such as CP2K, Q-Chem, ABINIT, LAMMPS, FEFF, NWChem, Quantum ESPRESSO, Wannier90, phonopy/shengbte, etc. |
| metadata | {"short-description":"pymatgen IO (non-VASP)"} |
Pymatgen IO (non-VASP) handles file formats and interfaces for many DFT/MD codes other than VASP.
Ensure pymatgen is installed in your Python environment:
pip install pymatgen
# or
conda install -c conda-forge pymatgen
Example usage pattern:
from pymatgen.io.cif import CifParser
# your code here
Structure/MoleculeStructure or Molecule objects.Executable examples in the scripts/ directory:
2013-01-01-Getting_crystal_structures_from_online_sources.py - Fetching structures from online sources and parsing formats.Detailed reference material (load as needed):
references/io-non-vasp.md - IO patterns and examplesreferences/docs/ - Local API docs for pymatgen.io