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Add initial script, that includes calculation of organic photovoltaic (OPV) properties with CREST and xtb packages.
Update pyproject.toml to include tartarus required packages (openbabel).
Fixes how the CREST executable is specified.
Fixes how the CREST executable is specified.
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Adds tools for running xtb (tight-binding) calculations and CREST (conformation sampling) calculations to calculate organic photovoltaic molecule properties for LMO tasks. Adapted from the Tartarus LMO benchmark.