PyPI page
Home page
Author:
Maximilian Hartmann
Summary:
Automated ORCA, xTB and CREST workflow for predicting preferred spin states and associated redox potentials.
Latest version:
1.1.1
Required dependencies:
ase
|
ipywidgets
|
mammoth
|
matplotlib
|
mendeleev
|
numpy
|
openbabel-wheel
|
pexpect
|
pillow
|
psutil
|
py3dmol
|
pymol-open-source
|
python-docx
|
rdkit
|
scikit-learn
|
scipy
|
stk
|
umap-learn
|
voila
Optional dependencies:
black
|
flake8
|
pytest
|
pytest-cov
|
ruff
Downloads last day:
6
Downloads last week:
222
Downloads last month:
311