psi-new-calc

What problem does it solve?

This Skill automates the creation and registration of calculation records in a lightweight, file-based provenance system so researchers do not need to manually manage IDs, directories, frontmatter, and index updates for computational jobs.

Core Features & Use Cases

• Automated entry creation: Generates the next calculation ID, creates the calc directory, writes README.md with YAML frontmatter and a structured body, and creates input/output/code subfolders.
• Indexing and linking: Appends a row to the calc_db index table and updates parent calculation README children lists with safe file locking to avoid contention.
• Multi-job support: Creates multi-job layouts with per-subjob input/output folders and aggregates subjob statuses for parameter sweeps or convergence tests.
• Use Case: Add a new DFT relaxation run that links to parent calculations, applies tags, and optionally creates a set of systematic subjobs for convergence testing.

Quick Start

Use the psi-new-calc skill to create a new calculation by supplying a title, code name, optional parents, tags, computer, and subjobs as arguments.