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QChASM / Aaron

AARON (An Automated Reaction Optimizer for New catalysts) automates DFT optimizations of TS structures for asymmetric catalytic reactions.
GNU General Public License v3.0
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print_SI #27

Closed swheele2 closed 6 years ago

swheele2 commented 6 years ago

print_SI doesn't seem to actually do anything

(try running it in /home/swheele2/Aaron_examples/new_Example1 on Ada)

swheele2 commented 6 years ago

print_SI is only printing geometries for systems with multiple conformations.

swheele2 commented 6 years ago

Fixed.