Developer Documentation#

Developer Documentation#

Technical documentation for developers working on chemparseplot.

Architecture#

Document

Description

Parsing Architecture

How parsers extract data from quantum chemistry output

Plotting Architecture

Separation of data parsing and visualization

OPI Integration

ORCA Python Interface integration design

Patterns#

Pattern

Description

Lazy Imports

Defer optional dependency loading

Unified Data Format

Compatible data format across different codes

Diataxis Documentation

Documentation structure and organization

Contributing#

Quick Start for Developers#

Setup**#

git clone https://github.com/HaoZeke/chemparseplot
cd chemparseplot
uv sync --all-extras

Run Tests**#

uv run pytest -m pure  # Pure Python tests
uv run pytest -m neb   # NEB-related tests

Add New Parser**#

  1. Create chemparseplot/parse/<code>/<method>.py

  2. Return data compatible with existing format

  3. Add tests in tests/parse/<code>/

  4. Update documentation

See Parsing Architecture for details.