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Author:
Maximilian Hartmann
Summary:
Automated ORCA, xTB and CREST workflow for predicting preferred spin states and associated redox potentials.
Latest version:
1.0.8
Required dependencies:
ase
|
matplotlib
|
mendeleev
|
numpy
|
openbabel-wheel
|
psutil
|
pymol-open-source
|
python-docx
|
rdkit
|
scipy
Optional dependencies:
black
|
flake8
|
pytest
|
pytest-cov
|
ruff
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