wailord 0.1.4

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

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)

Install suite peers:

pip install 'chemparseplot[grammar]' pychum rgpycrumbs

Cookiecutter experiment scaffolding stays in wailord.exp. eOn CON/outcome I/O never lives in wailord — use chemparseplot and readcon-core (PyPI: readcon).