Perl tools for automating routine tasks encountered when running quantum chemistry computations.
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Fixing minor problem causing grab_coords tests to fail
acfe4b9View on GitHubMerge branch 'master' of http://github.com/QChASM/AaronTools
198c415View on GitHubFixing issue parsing log files for Cartesian Z-matrix optimizations
e7e73c4View on GitHubignore_hbonds parameter added to compare connectivity; grab_coords won't but filename in comment
13d356bView on GitHub