dpdata-minimizer
OfficialMinimize geometries with dpdata minimizers.
Authorjinzhezenggroup
Version1.0.0
Installs0
System Documentation
What problem does it solve?
Minimizes geometries with dpdata minimizer plugins to produce a labeled system.
Core Features & Use Cases
- A Minimizer performs geometry optimization (updates coordinates) and returns labeled results.
- dpdata exposes this as:
System.minimize(*args, minimizer: str|Minimizer, **kwargs) -> LabeledSystem
- Supported minimizers include ase and sqm.
- Relationship to drivers (important)
Quick Start
Create a System from your geometry file and call System.minimize with a minimizer key (for example 'ase' or 'sqm') along with an appropriate driver to obtain a LabeledSystem.
Dependency Matrix
Required Modules
None requiredComponents
Standard package💻 Claude Code Installation
Recommended: Let Claude install automatically. Simply copy and paste the text below to Claude Code.
Please help me install this Skill: Name: dpdata-minimizer Download link: https://github.com/jinzhezenggroup/computational-chemistry-agent-skills/archive/main.zip#dpdata-minimizer Please download this .zip file, extract it, and install it in the .claude/skills/ directory.
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