abacustest-extract-dft-results
CommunityBatch-extract DFT metrics reliably to JSON.
Authorpxlxingliang
Version1.0.0
Installs0
System Documentation
What problem does it solve?
It removes the tedious and error-prone process of manually searching through ABACUS/VASP/QE output files to collect comparable DFT results across many calculation folders.
Core Features & Use Cases
- Cross-software metric extraction (ABACUS/VASP/QE): Extracts energy, forces, stress, convergence flags, timing, and many additional run attributes from calculation directories.
- Flexible metric selection: Choose a custom list of metrics via command-line options and export them in a single machine-readable JSON file.
- Operational guidance for reliable discovery: Includes guidance to always use this extraction skill instead of ad-hoc manual parsing to handle output variations and edge cases.
Quick Start
Run: abacustest collectdata -j task1 task2 -o results.json
Dependency Matrix
Required Modules
abacustest
Components
references
💻 Claude Code Installation
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Please help me install this Skill: Name: abacustest-extract-dft-results Download link: https://github.com/pxlxingliang/abacus-test/archive/main.zip#abacustest-extract-dft-results Please download this .zip file, extract it, and install it in the .claude/skills/ directory.
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