Package: wnpp Severity: wishlist Owner: Sébastien Le Roux <sebastien.ler...@ipcms.unistra.fr> X-Debbugs-Cc: debian-de...@lists.debian.org
* Package name : atomes Version : 1.1.0 Upstream Author : Sébastien Le Roux <sebastien.ler...@ipcms.unistra.fr> * URL : https://atomes.ipcms.fr/ * License : AfferoGPLv3+ Programming Lang: C, Fortran90, GLSL Description : an atomistic tool box Atomes is a cross-platform program developed around 3 main research ideas: analyze, visualize, and edit/create 3D atomistic models. Atomes offers a workspace that allows to have many projects opened simultaneously. The different projects in the workspace can exchange data: analysis results, atomic coordinates ... By regrouping advanced analysis techniques, 3D visualization and 3D edition Atomes introduces innovative 3D rendering possibilities and intuitive utilizations of the calculation results. Atomes also provides an advanced input preparation system for calculations using well known molecular dynamics codes: Classical MD : DL-POLY [1] and LAMMPS [2] ab-initio MD : CPMD [3] and CP2K [4] QM-MM MD : CPMD [3] and CP2K [4] To prepare the input files for these calculations is likely to be the key, and most complicated step towards MD simulations. Atomes offers a user-friendly assistant to help and guide the user step by step to achieve this crucial step. Among the many reasons I could think of, to help you understand why you should consider Atomes seriously, I will pick 3: 1) Atomes offers various physico-chemical analysis tools for 3D atomistic models, to my knowledge there is no software packaged by Debian that provides these kind of tools. Atomes also offers a complete graph edition system, so that calculations results are analyzed, prepared for publication, within the software it-self. These calculations are parallelized in OpenMP. 2) Atomes is designed to handle millions of atoms large systems, this is true for both the calculation and the visualization parts of the program. I invite the reviewer of this ITP to compare Atomes performances, to open and visualize large CIF file [5] or large PDB file [6] with other softwares packaged for Debian, like avogadro [7] or GChem3D [8] 3) Atomes provided several tools to build 3D atomistic models and design materials: advanced crystal builder, surface creation and passivation ... these tools and are usually found only in commercial softwares, and simply did not have counterparts in the open source community before Atomes. For the time being I am the sole developer/maintener of Atomes, and I spend a significant part of my professional time to do so. Sources are hosted on Github: Atomes sources: https://github.com/Slookeur/Atomes Atomes DEB sources: https://github.com/Slookeur/Atomes-deb-build Yes I am looking for a sponsor, this is my first Debian package, so I am actually looking for all the help I can get. I am willing to spend time to learn how to do things properly to get Atomes approved by the Debian community and ultimately packaged. If the proper way to do that is inside a packaging team then I think the "Debian Scientific Computing Team" is likely to be the most appropriate place to start. I am looking forward to your reply and advise. Best regards. Sébastien Le Roux References: [1] "https://www.scd.stfc.ac.uk/Pages/DL_POLY.aspx"; [2] "https://lammps.sandia.gov"; [3] "http://www.cpmd.org"; [4] "http://cp2k.berlios.de"; [5] "https://www.rcsb.org/structure/3j3q"; [6] "https://www.rcsb.org/structure/2OGM"; [7] "https://avogadro.cc"; [8] "https://gchemutils.nongnu.org/gchem3d.html";
