gjf-flux
OfficialAssemble and extract Gaussian inputs efficiently.
Authorjinzhezenggroup
Version1.0.0
Installs0
System Documentation
What problem does it solve?
Gaussian input management for computational chemistry workflows is often repetitive and prone to human error. gjf-flux enables modular assembly and extraction of Gaussian job files (.gjf), helping teams reuse common blocks and ensure consistency across runs.
Core Features & Use Cases
- Extract directives, route, title, molecule blocks, and appendices from existing .gjf files, including multi-step Link1 jobs.
- Assemble complete .gjf jobs from modular blocks (directives, route, title, molecules, and optional appendices) with consistent formatting.
- Compose and modify Link1 workflows by stitching individual steps into multi-step jobs for scalable automation.
Quick Start
Assemble a complete Gaussian .gjf from modular components.
Dependency Matrix
Required Modules
None requiredComponents
Standard package💻 Claude Code Installation
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Please help me install this Skill: Name: gjf-flux Download link: https://github.com/jinzhezenggroup/computational-chemistry-agent-skills/archive/main.zip#gjf-flux Please download this .zip file, extract it, and install it in the .claude/skills/ directory.
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