vingman

Pinned Repositories

• Aaron

  AARON (An Automated Reaction Optimizer for New catalysts) automates DFT optimizations of TS structures for asymmetric catalytic reactions.

  Language:Perl1542311

• AaronJr

  A command line interface for generating flexible computational quantum chemistry workflows, submitting jobs to HPC queueing systems, monitoring job progress, automatically resolving errors, and collecting results.

  Language:Python0100

• AaronTools

  Perl tools for automating routine tasks encountered when running quantum chemistry computations.

  Language:Perl9302

• AaronTools.py

  Python tools for automating routine tasks encountered when running quantum chemistry computations.

  Language:Python444208

vingman's Repositories