Metadata-Version: 2.4
Name: compchem-cctop
Version: 0.2.0
Summary: A minimal terminal dashboard for computational chemistry output files.
Author: cctop contributors
License-Expression: MIT
Keywords: computational-chemistry,orca,vasp,gaussian,qchem,xtb,cli,tui
Classifier: Development Status :: 3 - Alpha
Classifier: Environment :: Console
Classifier: Intended Audience :: Science/Research
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.10
Classifier: Programming Language :: Python :: 3.11
Classifier: Programming Language :: Python :: 3.12
Classifier: Programming Language :: Python :: 3.13
Classifier: Topic :: Scientific/Engineering :: Chemistry
Requires-Python: >=3.10
Description-Content-Type: text/markdown
License-File: LICENSE
Provides-Extra: dev
Requires-Dist: build>=1.2; extra == "dev"
Dynamic: license-file

# cctop

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

![cctop demo terminal output](assets/cctop.png)

- ORCA output parsing.
- Experimental VASP, Gaussian, Q-Chem, and xTB/CREST parsing.
- Directory scan.
- Single-file inspect.
- CSV/JSON 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.

Not yet supported:

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

## Usage

```bash
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:

```bash
cctop testing/demo_orca_project
```

## Install

From PyPI:

```bash
pipx install compchem-cctop
```

or:

```bash
python -m pip install compchem-cctop
```

For a local checkout:

```bash
python -m pip install -e .
```

For an isolated command-line install:

```bash
pipx install .
```

## Development

```bash
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/`.
