Lev Lafayette

Schrodinger is one of the more popular licensed computational chemistry suites, offering a range of associated products. Installation is relatively easy, but does require that the sysop pays some attention to the process and makes a handful of modifications as needed for their particular environment, in this case, MPI, PBS, and CentOS Linux.

Firstly, being licensed software, installation requires logon, which will provide access to a tarball of the suite of applications availabile.

For a very long time, OpenMPI has described itself as "an open source, freely available implementation of both the MPI-1 and MPI-2 documents", which allows for parallel programming. The team has just released version 1.7.5, and they can proudly announce Open MPI is now fully MPI-3.0 compliant. This is a "feature release" will be part of the 1.8 series.

General

Software Quality Assurance integrates the entire software development process. This includes defining requirements and integration, architecture and design, coding conventions, code reuse, source code control and revision, code reviews and testing regimen.

Defining Requirements and Integration

Requirements typically definitions follow the procedures established in the Quality Management System for Project Management

There should be little doubt that the future of computing is a multicore future. If nothing else, the clock speed/heat trade-off provides a fundamental hardware tendency. But as is well recognised, parallel programming is not the easiest task in the world, hence the importance of teaching core concepts. One of these is Amdahl's Law and the subsequent Gustafon-Barsis Law. The following is an attempt to explain these concepts in an accessible and allegorical manner which educators and trainers may find useful.

A presentation to the Linux Users of Victoria Beginners Workshop, February 15, 2013

Previous comments concerning VASP installs still largely apply.

1. It still performs ab-initio quantum-mechanical molecular dynamics (MD) using pseudopotentials and a plane wave basis set.

2. It still has an weird and frustrating license which is open source (if you pay them) but not free.

NWChem is a suite of computational chemistry tools that are scalable both in their ability to treat large scientific computational chemistry problems efficiently, and in their use of available parallel computing resources from high-performance parallel supercomputers to conventional workstation clusters.


mkdir /usr/local/src/NWCHEM
cd /usr/local/src/NWCHEM
wget http://www.nwchem-sw.org/download.php?f=Nwchem-6.3.revision2-src.2013-10-17.tar.gz
tar xvf Nwchem-6.3.revision2-src.2013-10-17.tar.gz

Officially Google Hangouts doesn't support Slackware Linux, limiting support to "Ubuntu and other Debian based Linux distributions". Realistically, what one is after is the Google Video and Talk plugin, but this also isn't strictly available for Slackware. Of course Google, being a little more evil that they think they are, does not release the source code for this enviable technology. What is a poor Slacker to do?

On Sunday, October 27th 2013 a post was made on the Linux Australia mailing list concerning an offer the GNOME Foundation in association with several FOSS provided for a three-month internship for women, specifically "to get more women involved in FOSS". On Tuesday, a poster (perhaps inspired by Sunday's post) argued against "special programmes to address an imbalance between the sexes", suggesting that such programmes are harmful, that merit "shines through inner strength", and that sex-specific programmes should be replaced with programmes for "'incompetent women in IT,' or at least to widen eligibility to include hamsters and fish."

There was, unsurprisingly, a small storm of discussion that resulted which can be mostly be broken up into two perspectives. The first were those who agreed, more or less, with the original poster with the suggestion that any gender disparity in IT may actually simply be "just how it is", that employers are almost always gender-neutral, and that any gender-specific programmes should be abolished. The second group agreed that employment should be gender neutral, but in wasn't, and there were a variety of causes (conscious and unconscious discrimination) for the disparity that justified the existence of such programmes.

In 1856, Ellen Tremayne, a housemaid, travelled to Australia aboard the Ocean Monarch. But Ellen travelled with a trunk full of male attire bearing the name "Edward De Lacy Evans". Was Ellen really a man impersonating a woman? Speculation was rife aboard the ship, with inneudo that he was forming "sexual attachments" with the women he shared a cabin with, including one Rose Kelly, Mary Montague, and Mary Delahunty.