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QMFlows is an Open Source project supported by the VU University Amsterdam, the Netherlands eScience Center (NLeSC) and Software for Chemistry & Materials BV (SCM, and previously known as Scientific C...
Summary:
Automation of computations in quantum chemistry.
Latest version:
1.0.0
Required dependencies:
filelock
|
h5py
|
more-itertools
|
noodles
|
numpy
|
packaging
|
pandas
|
plams
|
pyparsing
|
pyyaml
Optional dependencies:
assertionlib
|
flake8
|
flake8-pyproject
|
jupyter
|
mypy
|
nbsphinx
|
pandoc
|
pydocstyle
|
pytest
|
pytest-cov
|
pytest-mock
|
qmflows
|
rdkit
|
sphinx
|
sphinx-autodoc-typehints
|
sphinx-rtd-theme
|
types-pyyaml
|
types-setuptools
|
typing-extensions
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