search

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
15 stars 11 forks source link

Printing of com file names when initializing #25

Closed swheele2 closed 6 years ago

swheele2 commented 6 years ago

When initilizing, AARON sometimes prints the name of .com files to the screen. We need to clean up all of the printing of AARON. My guess is that this was added for debugging but just never removed.

[swheele2@ada4 Example2]$ Aaron example2.in Checking for required Perl modules... Necessary Perl modules found. Starting AARON... Preparing to run transition state searches... Aaron job started on Fri Aug 10 12:36:59 2018

Preparing data structures for Cat1/R/ts2... Preparing data structures for Cat1/S/ts1... Preparing data structures for Cat1/S/ts2... Preparing data structures for Cat1/S/ts3... Cat1/R/ts2/Cat1.R.ts2.1.com Cat1/S/ts3/Cat1.S.ts3.1.com Cat1/S/ts1/Cat1.S.ts1.1.com Cat1/S/ts2/Cat1.S.ts2.1.com Preparing data structures for Cat2/R/ts2...

yanfeiguan commented 6 years ago

Correct, I forgot to delete some printed message for debug. It has been fixed.