Dear all,
my name is Sébastien Le Roux, I just join the mailing list today.
I am a computational material scientist,
my work can be separated in two parts: studying the physico-chemical
properties
of materials using computational/theoretical methods, and developing
tools to help
scientists in this field of expertise.
I am the author of several open source programs, so far none being packaged
by Fedora, but I recently released a new software named 'Atomes' and I
would
like to propose Atomes for packaging, and then providing that it can be
packaged
maintain it.
Atomes is a Free (Open Source) cross-platform toolbox developed to analyze,
to visualize and to create/edit three-dimensional atomistic models.
Among the possibilities offered by Atomes:
* Analysis of 3D atomistic model: neutron and x-rays diffraction,
rings statistics, chain statistics, bond order, MSD ...
* Visualization: measures, coordination polyhedras, advanced coloring,
advanced design
* Edition: molecular library, crystal builder, cell edition, surface
creation and passivation ...
* Molecular Dynamics input preparation systems:
o Classical MD: DLPOLY
<https://www.scd.stfc.ac.uk/Pages/DL_POLY.aspx> and LAMMPS
<https://lammps.sandia.gov/>
o ab-initio MD: CPMD <http://www.cpmd.org> and CP2K
<http://cp2k.berlios.de>
o QM-MM MD: CPMD <http://www.cpmd.org> and CP2K
<http://cp2k.berlios.de>
More info about me here: https://www.ipcms.fr/sebastien-le-roux/
More information about Atomes here: https://atomes.ipcms.fr/
So hello world ;-)
Best regards.
Sébastien Le Roux
PS: using Fedora since FC2
--
===========================================================
Dr. Sébastien Le Roux
Ingénieur de Recherche CNRS
Institut de Physique et Chimie des Matériaux de Strasbourg
Département des Matériaux Organiques
23, rue du Loess
BP 43
F-67034 Strasbourg Cedex 2, France
E-mail:sebastien.ler...@ipcms.unistra.fr
Webpage:https://www.ipcms.fr/sebastien-le-roux/
ATOMES project:https://atomes.ipcms.fr/
RINGS project:http://rings-code.sourceforge.net/
ISAACS project:http://isaacs.sourceforge.net/
Fax: +33 3 88 10 72 46
Phone: +33 3 88 10 71 58
===========================================================
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