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Improve documentation#105

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awvwgk merged 3 commits intogrimme-lab:mainfrom
awvwgk:agents
Dec 16, 2025
Merged

Improve documentation#105
awvwgk merged 3 commits intogrimme-lab:mainfrom
awvwgk:agents

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@awvwgk awvwgk commented Dec 12, 2025

Improve repository documentation:

  • add AGENTS.md
  • improve README.md
  • revise man page for mctc-convert
  • revise format documentation
  • extend API documentation for modules
  • revise landing page for API documentation

@awvwgk awvwgk requested a review from Copilot December 12, 2025 09:55
@awvwgk awvwgk added the documentation Improvements or additions to documentation label Dec 12, 2025
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codecov bot commented Dec 12, 2025

Codecov Report

✅ All modified and coverable lines are covered by tests.
✅ Project coverage is 11.96%. Comparing base (aa89d4b) to head (a51ed6d).
⚠️ Report is 2 commits behind head on main.

Additional details and impacted files
@@           Coverage Diff           @@
##             main     #105   +/-   ##
=======================================
  Coverage   11.96%   11.96%           
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  Files           5        5           
  Lines         209      209           
  Branches       95       95           
=======================================
  Hits           25       25           
  Misses        174      174           
  Partials       10       10           

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Pull request overview

This PR significantly enhances the repository's documentation across multiple dimensions: adding a comprehensive developer guide (AGENTS.md), expanding the README with practical examples and API references, improving the man page for mctc-convert with detailed format tables and usage examples, restructuring the API documentation landing page with better organization and examples, and standardizing all format documentation pages with consistent structure including overview tables, specifications, examples, and limitations sections.

Key Changes

  • Added AGENTS.md with comprehensive development guide for contributors and AI agents
  • Expanded README.md with quick start examples, library usage patterns, and API documentation links
  • Restructured man page with detailed format table, expanded examples, and new sections for environment variables and exit status
  • Enhanced API documentation (docs.md) with module overview, units convention, and integration guides
  • Standardized format documentation with consistent structure across all 12+ supported formats

Reviewed changes

Copilot reviewed 22 out of 22 changed files in this pull request and generated 1 comment.

Show a summary per file
File Description
AGENTS.md New comprehensive developer guide covering project structure, build systems, testing, and contribution workflow
README.md Added quick start section, expanded library usage examples, added structure type documentation and API reference links
man/mctc-convert.1.adoc Complete rewrite with detailed format table, expanded examples section, and new environment/exit status sections
docs.md Restructured with module overview table, units convention section, and comprehensive integration guide
doc/index.md Reorganized format list into categorical sections (General ASCII, JSON-based, Program-specific)
doc/format-*.md Standardized all format pages with overview tables, improved specification sections, and clearer examples
src/mctc/ncoord.f90 Added detailed module documentation with counting functions list and usage example
src/mctc/io/structure.f90 Added comprehensive documentation of structure_type components and creation methods
src/mctc/io.f90 Expanded module documentation with format list and usage examples
src/mctc/env.f90 Added error handling pattern documentation with practical examples
src/mctc/data.f90 Added element data module documentation with available functions and usage example

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@awvwgk awvwgk merged commit 326ebc1 into grimme-lab:main Dec 16, 2025
12 checks passed
@awvwgk awvwgk deleted the agents branch December 16, 2025 10:25
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