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Wailord is a python library to interact with ORCA

Project description

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Wailord is a python library to interact with ORCA

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

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