compchem-cctop 0.2.2

A minimal terminal dashboard for computational chemistry output files.

cctop

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

• ORCA output parsing.
• Experimental VASP, Gaussian, Q-Chem, and xTB/CREST parsing.
• Directory scan.
• Single-file inspect.
• CSV/JSON export.
• ORCA optimization energy and bond-distance text export.
• Basic terminal UI when run in a real terminal.

Support

Current:

• ORCA: status, final energy, method/basis, charge/multiplicity, Gibbs energy, frequencies, runtime, and common warning markers.
• VASP: experimental OUTCAR and OSZICAR detection, status, final energy, runtime, and convergence markers.
• Gaussian: experimental .log/.out status, route method/basis, charge/multiplicity, final energy, frequencies, runtime, and termination markers.
• Q-Chem: experimental status, method/basis, charge/multiplicity, final energy, frequencies, runtime, and convergence markers.
• xTB/CREST: experimental status, method hints, final energy, runtime, and convergence markers.
• ORCA optimization history: electronic energy from orca.out and one zero-based atom-pair distance from orca_trj.xyz.

Not yet supported:

• vasprun.xml
• Rich per-step convergence history
• Program-specific tables beyond the shared summary fields

Usage

cctop .
cctop job_001 job_002 job_003
cctop path/to/orca.out
cctop export .
cctop export batch_a batch_b --format json
cctop export . --format json
cctop orca-history path/to/job 0 12

Directory scans recurse into subdirectories, so cctop . works for project folders with one job per subfolder.

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

For an ORCA optimization job whose output is orca.out and trajectory is orca_trj.xyz, export gnuplot-friendly histories with:

cctop orca-history path/to/job 0 12 --energy-output energy.txt --distance-output bond.txt

The atom indices are zero-based. Each text file contains two columns: optimization step and value.

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 discover -s tests

The test suite includes small real-output fixtures from cclib and pymatgen, with their licenses included under tests/fixtures/real/.