Wailord is a python library to interact with ORCA
Project description
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
Release history Release notifications | RSS feed
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