the killer feature will be allowing user to get rid of tedious coordinate operation manually. This is really important. xyz for simple calcs is not as important, as manipulating crystal structure. if user can import cif, cut it to the right plane, make it 2-D slab, add some adsorbed molecules and export it to output that would be best. basis set etc is almost extraneous to the amount of work needed to setup input in fractional coordinates. that’s why I am advocating it
I am using both: plane wave and “regular” DFD calcs so I know how painful is setup former when compared to latter. probably good example of good solid state data manipulation and input prep package would be Accelryss Materials Studio.
Keep in mind, that packages, such as Quantum-Espresso, CPMD and NWCHem don;t have hassle free input manipulation and visualization program. They can be linked to some other visualization packages, but definitely not simple and efficient manner
— On Thu, 4/2/09, Marcus D. Hanwell marcus@cryos.org wrote:
From: Marcus D. Hanwell marcus@cryos.org
Subject: Re: [Avogadro-devel] NwChem input
To: “Geoffrey Hutchison” geoff.hutchison@gmail.com
Cc: jasius_1@yahoo.com, avogadro-devel@lists.sourceforge.net
Date: Thursday, April 2, 2009, 8:16 AM
Geoffrey Hutchison wrote:Also, is there a way to setup multijob inputs
(Gaussian has those,
for example, as well as NWChem)You can do this manually, but no, we don’t have an
automatic way to do
this.This becomes a question of how far the input generation
should go too.
There comes a time when people are generating very complex
input files -
do people just tend to enter these manually? I know I do,
but find it
convenient to have a starting point in Avogadro.One killer feature I would like to put in at some point for
advanced
users is syntax highlighting of input files, and this is
not very hard
to do. I am just not sure how I feel about trying to make
an input deck
generator do everything…Another good one for advanced users is input file templates
with
replacement of keywords. That would allow people to
generate templates
for complex jobs and have keywords replaced with the atom
coordinates,
unit cell parameters etc. Would this be a better direction
than trying
to create a dialog to expose every possible function in a
quantum code?
It would allow a simple dialog that is personalized to each
user,
classes could distribute input files etc.These are all just ideas. I think I would prefer to add job
templates
and syntax highlighting to provide a natural progression as
people start
to use more advanced features.Thanks,
Marcus