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crest
CREST - A program for the automated exploration of low-energy molecular chemical space.
https://crest-lab.github.io/crest-docs/
GNU Lesser General Public License v3.0
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Add GFN-FF charge initialization options
#315
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pprcht
closed
5 days ago
pprcht
commented
5 days ago
Added GFN-FF charge initialization options via toml inputs
Updated GFN-FF submodule commit
Fix parsing issue of #314