So this is the start of MITACS Globalink Research Internship with Prof. Ayers in his lab. I am very excited for what is coming in these next 12 weeks of intense learning experience.

High Performance computing(HPC) is the use of computers to perform calculations that demand high use of computation resources such as physics calculations, artificial intelligence models and image processing. Computational chemistry is one of these areas where a lot of computing "horse power" is needed order to solve (or at least approximate) Schrödinger's equation for molecular systems. In AyersLab all computing is made in ComputeCanada and mainly using Graham supercomputer, which is part of SHARCNET computing cluster. If I wish to schedule a computing work to Graham, I should use the following commands for running Gaussian16.

G16 to save default runtime files to /scratch/usrnm/jobid/
g16 to don't save default runtime files, which will be stored temporarily in $SLURM_TMPDIR while running.

Lecture IOData

A python library for reading, writing, and converting computational chemistry file formats and generating input files.

IOData is a free and open-source Python library for parsing, storing, and converting various file formats commonly used by quantum chemistry, molecular dynamics, and plane-wave density-functional-theory software programs.

The IOData source code is maintained on the GitHub platform; see https://github.com/ theochem/iodata, and its documentation is hosted on Read the Docs; see https://iodata.readthedocs.io/en/latest/index.html.

The file formats (and their commonly used extensions) that can be both loaded and dumped by IOData include: basic XYZ Cartesian coordinate files (.xyz), extended XYZ files containing additional atomic properties (.extxyz), Gaussian formatted checkpoint files (.fchk), wavefunction files (.wfn), extended wavefunction files (. wfx), MultiWFN files (.mwfn), Molden files (.molden), Molekel files (.mkl), Mol2 files (.mol2), Molpro 2012 FCIDUMP integral files (.molpro), spatial data files (.sdf), protein data bank files (. pdb), QCSchema files (.json), and cube files (.cube).