hpc-gaussian
OfficialBuild and automate Gaussian quantum workflows.
AuthorSciMate-AI
Version1.0.0
Installs0
System Documentation
What problem does it solve?
Gaussian workflow setup and execution can be error-prone and restart-sensitive; this Skill provides validated templates, consistency checks, and automates input generation, route mapping, and artifact handling for Gaussian jobs.
Core Features & Use Cases
- Input deck generation and validation for Link 0, route, charge/multiplicity, and geometry blocks.
- Checkpoint and restart policy enforcement with staged workflows for single-point, optimization, and frequency jobs.
- Cluster submission, scratch management, and post-processing artifact tracking across local and HPC environments.
Quick Start
Create a Gaussian input deck for a small molecule with a basic single-point calculation to validate the workflow.
Dependency Matrix
Required Modules
None requiredComponents
referencesassets
💻 Claude Code Installation
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Please help me install this Skill: Name: hpc-gaussian Download link: https://github.com/SciMate-AI/scicli/archive/main.zip#hpc-gaussian Please download this .zip file, extract it, and install it in the .claude/skills/ directory.
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