wailord 0.1.5

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 (unit helpers). Suite config is shared (~/.config/rgpkgs/config.toml, project rgpkgs.toml) — wailord does not invent its own pin file. See wailord.suite.

• 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

Migration (rgpkgs suite)

Wailord is a batch / experiment shell for ORCA workflows. Parsing and plotting belong in chemparseplot; new ORCA inputs belong in pychum.

• wailord.io.xyz.xyzIO → chemparseplot.api.parse_xyz / chemparseplot.parse.grammar

• wailord.io.orca.parseOut → chemparseplot.api.parse_orca_final_energy / parse_orca_text_summary

• wailord.io.orca.orcaVis → chemparseplot plot/parse modules for surfaces

• wailord.io.inp.inpGenerator → pychum.render_orca (deprecated wrapper)

What stays in wailord (batch shell):

* Cookiecutter experiment scaffolding (``wailord.exp.cookies``, ``_templates/``)
* HTST rate helper (``wailord.io.orca.calc_htst``) over frequency-job outputs
* SLURM-oriented out-file filters in multi-job table loaders

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 and are not ported.