Claude Skills

Run Shell commands as computational jobs, on local machines or HPC clusters, through Shell, Slurm, PBS, LSF, Bohrium, etc. USE WHEN the user needs to submit batch jobs to a cluster, run commands on a remote server, execute tasks via job schedulers (Slurm, PBS, LSF), or safely run long-term/background shell commands that require state tracking and auto-recovery.

★ 136 LGPL-3.0-or-later Synced 2 hours ago View SKILL.md

At a glance

Manual install Python Actively maintained LGPL-3.0-or-later
Install git clone --depth 1 https://github.com/jinzhezenggroup/computational-chemistry-agent-skills cp -r computational-chemistry-agent-skills/tools/dpdisp-submit ~/.claude/skills/dpdisp-submit
Can use Not declared by the author

Setup, runtime and requirements describe jinzhezenggroup/computational-chemistry-agent-skills, the repo this skill ships in.

Also in jinzhezenggroup/computational-chemistry-agent-skills

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A command-line tool in AmberTools for preparing small molecules or non-standard residues within GAFF/AMBER-compatible chemical space for mol...

Ase Coding

Unified ASE router skill with a tree of subskills for static/relax/MD/NEB workflows and backend adapters (GPAW, MACE). Use when you need bac...

Fine-tune a DPA3 model in DeePMD-kit using the PyTorch backend. Use when the user wants to adapt a pre-trained DPA3 model to a new downstrea...

Run Python inference with DeePMD-kit models using the DeepPot API. Use when the user wants to load a trained/frozen DeePMD model (.pth or .p...

Deepmd Train Coding

Train DeePMD-kit models with progressive disclosure. Use when the user wants to train a DeePMD-kit potential, prepare an input.json, choose...

Dft Abinit Research

Route ABINIT requests to task-specific subskills based on user intent. Use when the user asks for ABINIT workflows and you must decide betwe...

Route DFTB+ requests to task-specific subskills based on user intent. Use when the user asks for DFTB+ workflows and you must decide between...

Route CP2K requests to task-specific subskills based on user intent. Use when the user asks for CP2K workflows and you must decide between s...

Dft Gpaw Research

Route GPAW DFT requests to task-specific subskills based on user intent. Use when the user asks for GPAW workflows and you must decide betwe...

Generate Quantum ESPRESSO DFT input tasks from a user-provided structure plus user-specified DFT settings. Use when the user wants to prepar...

Dft Siesta DevOps & Infrastructure

Route SIESTA requests to task-specific subskills based on user intent. Use when the user asks for SIESTA workflows and you must decide betwe...