wailord 0.2.0

Wailord is a python library to interact with ORCA

Wailord is a python library to interact with ORCA

• Free software: GNU General Public License v3

• Documentation: https://wailord.xyz

Being written up. Till then feel free to use the ZenodoDOI.

Features

• Part of the rgpkgs suite: depends on rgpycrumbs (config/pins/ensure_import) and chemparseplot (units + parse). Suite config is shared (~/.config/rgpkgs/config.toml, project rgpkgs.toml). See wailord.suite. Parse/plot is chemparseplot; single-run inputs are pychum; wailord is multi-job only.

• Integrates with SLURM in a manner of speaking

• Generic helpers for building arbitrary input files

• Generates data-frames for all supported runs

Limitations

• By choice, the split-job syntax has not been included

Credits

• Initially conceived during EFN115F

• This package was based off the audreyr/cookiecutter-pypackage Cookiecutter template

• The image is from wallhaven.cc

• The favicon is from Bulbagarden

Install (rgpkgs suite)

Recommended one-shot for the full suite peers (chemparseplot grammar track + pychum inputs):

pip install 'wailord[suite]'

That expands to wailord[grammar,pychum]: grammar-backed XYZ/ORCA text parsing and modern ORCA input generation. Hard deps already pull rgpycrumbs and chemparseplot; the suite extra adds the optional grammar stack and pychum.

Manual peer list (secondary; prefer the suite extra above):

pip install 'chemparseplot[grammar]' pychum rgpycrumbs

Role split (rgpkgs suite)

Wailord is a batch / experiment shell for ORCA workflows.

• Parse / plot (single file): chemparseplot — api.parse_xyz, api.parse_orca_final_energy, api.extract_orca_geomscan_energy, and chemparseplot.parse.orca (IR / VPT2 / populations / geomscan).

• Single-run ORCA inputs: pychum.render_orca (TOML + dataclasses).

• Batch shell (this package):

  • multi-job YAML harness generation (wailord.io.inp.inpGenerator)

  • experiment table assembly (wailord.io.orca.orcaExp)

  • HTST rates (calc_htst) and bond/angle table helpers (genEBASet)

  • cookiecutter experiment scaffolding (wailord.exp.cookies)

  • thin XYZ embed helpers (wailord.io.xyz.coord_block, atom_symbols)

eOn CON/outcome I/O never lives in wailord — use chemparseplot and readcon-core (PyPI: readcon). siuba experiment APIs are not part of the suite.