Dear Bob
I commit a new Java class to read output from GULP another periodic code
very similar to crystal apart the molecular mechanic treatment of solids.
There are two things a I cannot properly work out. Frequencies and the
atomset!
can you check them? The rest work just fine.
I am still
Dear all,
I added the Quantum espresso's reader. I got stuck with the cell parameters
transformations! The rest works well...
Thanks, Piero
--
*Please consider the environment before printing this e-mail.*
**
Pieremanuele Canepa
Room 104
Functional Material Group
School of Physical Sciences,
Dear Pietro,
I'm Riccardo Sabatini, a developer of Quantum Espresso in SISSA,
Italy. Piero, your is a fantastic news and I'd like to give my help with
this file format. I know it very well (I actually coded part of it) and
I already did a parser for a Java application we're developing
OK, no time to work on this today, but maybe tomorrow. If you get to
Orlando, and go to Disney World, please check out the Touch a Molecule
exhibit in the Innoventions building.
On Mon, Dec 20, 2010 at 4:49 AM, pieremanuele canepa pc...@kent.ac.ukwrote:
Dear Bob
I commit a new Java class to
hi Riccardo,
I am italian too. So Next time we can actually talk one another in italian.
Yes I am finishing my PHD at university of Kent. I was originally based at
the CRYSTAL's group in Turin.
I am integrating in Jmol (along with Bob) many formats available in the
condensed matter field. Since I
Hi Angel,
For the problem compiling Jmol with the new language menu, I only modified
build.xml to tell the Java compiler that the source files were encoded in
UTF8 (otherwise, it was deciding alone what the encoding was).
I believe Java Strings are quite agnostic about the encoding.
It's only
Nico,
Thanks. I think this may solve the problem, but I'll look more
carefully over break. Some of the translations using the GT system
are working some are not. There are a couple of layers used to
interpret this stuff, so it might be that we lose the encoding when
passing strings at
Hi again,
I think you have to be careful also for the encoding specified in the
XML/HTML files.
For example, in pop_in_template.html, you have encoding specified in 2
places (xml and meta).
But, yes, you'll have to be careful with the fact that several languages are
mixed together.
Nico
On
Piere, can you please upload a set of Quantum Espresso files into
Jmol-datafiles? Thanks.
Bob.
ps -- too much snow coming down; decided not to risk driving out of town
On Mon, Dec 20, 2010 at 11:15 AM, pieremanuele canepa pc...@kent.ac.ukwrote:
hi Riccardo,
I am italian too. So Next time
I made some changes. I'm not optimistic, though --
* Problems identified (Bob Hanson) --
*
* -- Are these lattice vectors for the primitive unit cell? I think so.
* Then, if that's the case, why do we not see a list of
symmetry-generated atoms?
*
* -- Frequency data number of atoms
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