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grimme-lab
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MindlessGen
Mindless molecule generator in a Python package.
Apache License 2.0
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Continuous `xyz` file writing
#29
Closed
marcelmbn
closed
1 week ago
marcelmbn
commented
2 weeks ago
write
xyz
files after each molecule generation (for
num_molecules > 1
)
option to turn off
xyz
file generation
adapt test of
main
to prevent cluttering with
xyz
files when executing
pytest -vv --optional
xyzfiles after each molecule generation (fornum_molecules > 1)xyzfile generationmainto prevent cluttering withxyzfiles when executingpytest -vv --optional