De la autor
A command-line utility for converting and manipulating over 50 atomic simulation data formats, including outputs from DFT and MD software (VASP, LAMMPS, Gaussian, QE, CP2K, ABACUS, etc.). USE WHEN you need to convert structural or trajectory files between different computational chemistry formats, or when parsing raw simulation outputs into structured training datasets (e.g., deepmd/raw, deepmd/npy, deepmd/hdf5) for DeePMD-kit.
Instalare
npx skills add jinzhezenggroup/computational-chemistry-agent-skills --skill dpdata-cli -a claude-code
Se instalează în .claude/skills/dpdata-cli/ · Fiecare comandă descarcă skill-ul direct de pe GitHub cu utilitarul open source skills.
Fără descărcare: licența acestui skill (LGPL-3.0) nu ne permite să-i redistribuim fișierele. Comenzile de instalare le iau direct de pe GitHub.
Vrei ca agentul să-ți propună skill-uri în timp ce scrii? Vezi cum folosești skill-urile din IDE.
Verificări de siguranță pe SKILL.md
Niciun avertisment.
De ce 82
aiqbench calculează scorul de încredere din semnale publice. Nu este un audit de securitate, așa că citește un skill înainte să-l instalezi.
Skill-uri similare
Cele mai apropiate de acesta prin ce fac și când sunt folosite.
- lammps-deepmdjinzhezenggroup/computational-chemistry-agent-skillsA tool and knowledge base for running molecular dynamics (MD) simulations in LAMMPS with the DeePMD-kit plugin. It handles input script preparation, ensemble selection (NVE/NVT/NPT), and execution with a verified DeePMD-enabled runtime. USE WHEN you need to set up, write, explain, or execute a LAMMPS molecular dynamics simulation using a DeePMD machine learning potential (for example `.pb`, `.pth`, or DPA4/SeZM `.pt2`).Redactare★ 154
- openbabeljinzhezenggroup/computational-chemistry-agent-skillsA versatile CLI tool for converting molecular file formats, generating 3D atomic coordinates from SMILES, rendering 2D chemical structure images, and preparing or extracting structures for computational workflows. USE WHEN you need to convert between chemical file formats (e.g., xyz, pdb, mol, smi, gjf), generate 3D structures from SMILES using `--gen3d`, render molecule images (PNG/SVG), or extract geometries from simulation logs to build new inputs.Media★ 154
- rdkit-reprjinzhezenggroup/computational-chemistry-agent-skillsA standardized CLI wrapper for RDKit molecular featurization workflows that handles physicochemical descriptor computation (outputs .csv) and molecular fingerprint extraction (outputs .npy or .csv), with built-in SMILES validation. USE WHEN you need to compute RDKit molecular descriptors or fingerprints from SMILES datasets (.csv/.smi), or when you want to list all available descriptor names and presets.Date★ 154
- running-dbt-commandsdbt-labs/dbt-agent-skillsFormats and executes dbt CLI commands, selects the correct dbt executable, and structures command parameters. Use when running models, tests, builds, compiles, or show queries via dbt CLI. Use when unsure which dbt executable to use or how to format command parameters.OficialDate★ 746
- dpdata-driverjinzhezenggroup/computational-chemistry-agent-skillsUse dpdata Python Driver plugins to label systems (energies/forces/virials) via System.predict(), list available drivers, and build Driver objects (ase/deepmd/gaussian/sqm/hybrid). Use when working with dpdata Python API (not CLI) and you need driver-based energy/force prediction, plugin registration keys, or examples of using dpdata with ASE calculators or DeePMD models.Inginerie★ 154
- data-transformMicrock/ordinary-claude-skillsTransform, clean, reshape, and preprocess data using pandas and numpy. Works with ANY LLM provider (GPT, Gemini, Claude, etc.).Date★ 408
Note și recenzii
—
nicio recenzie
Ai încercat acest skill? Notează-l ca să-i ajuți pe alții. Autentifică-te
Discuție
Intră în discuție. Autentifică-te