compchem-cctop 0.1.4

A minimal terminal dashboard for computational chemistry output files.

cctop

cctop is a minimal terminal dashboard for computational chemistry output folders.

• ORCA output parsing.
• Directory scan.
• Single-file inspect.
• CSV/JSON export.
• Basic terminal UI when run in a real terminal.
• No recommendations or automatic fix suggestions.

Usage

cctop .
cctop path/to/orca.out
cctop export .
cctop export . --format json

When stdout is not attached to a terminal, cctop prints a plain text summary instead of opening the TUI.

Try the demo data:

cctop testing/demo_orca_project

Install

From PyPI:

pipx install compchem-cctop

or:

python -m pip install compchem-cctop

For a local checkout:

python -m pip install -e .

For an isolated command-line install:

pipx install .

Development

python -m pip install -e ".[dev]"
python -m cctop .
python -m unittest

Build release artifacts:

python -m build