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6.0 3.0 0.0 9.12 MB

An ORCA helper in python

Home Page: https://wailord.xyz

License: Other

Makefile 1.25% Nix 1.12% Python 49.83% Shell 47.80%

quantum-chemistry orca-quantum-chemistry orca python

wailord's Introduction

Wailord

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

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

wailord's People

Contributors

Stargazers

Watchers

wailord's Issues

ENH: Plot interesting things

For cases where one doesn't need / want to go for the whole wailord experience, it would still be good to have some lightweight plotting options.

Though that might be scope creep here.

ENH: Integrate better and refactor

Here's the plan:

Integrate with chemparseplot for output handling
Make and integrate with an input file generator (pychum)

ENH: Support property files

Wailord version: N/A
Python version: N/A
Operating System: N/A

Description

Describe what you were trying to get done.
Tell us what happened, what went wrong, and what you expected to happen.

Orca 5.x is out, 6.x is expected this year, the property file interface should be the more resilient approach for a tool like wailord.

ENH: Kill Konfik

konfik is gone

ENH: Switch away from `poetry`

PDM + meson-python is the best way forward.

Initial Update

The bot created this issue to inform you that pyup.io has been set up on this repo.
Once you have closed it, the bot will open pull requests for updates as soon as they are available.

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