Andreas Tille <[email protected]> writes: > On Wed, 21 Jan 2009, Jörg-Volker Peetz wrote: > > > other candidates in this category are, IMHO, > > > > | QUANTUMESPRESSO | http://www.quantum-espresso.org/ > > Integrated suite of computer codes for electronic-structure calculations and > > materials modeling at the nanoscale. It is based on density-functional > > theory, > > plane waves, and pseudopotentials (both norm-conserving and ultrasoft). > > > > PWscf http://www.pwscf.org/ > > Computer code for electronic-structure calculations within > > Density-Functional > > Theory and Density-Functional Perturbation Theory, using pseudopotentials > > and a > > plane-wave basis set. > > > > CP2K http://cp2k.berlios.de/ > > Perform atomistic and molecular simulations of solid state, liquid, > > molecular > > and biological systems. It provides a general framework for different > > methods > > such as e.g. density functional theory (DFT) using a mixed Gaussian and > > plane > > waves approach (GPW), and classical pair and many-body potentials. > > So do you think that we should start with a "simulation" task in Debian > Science.
I suspect "simulation" is too generic. The packages you list perfom abinitio quantum mechanics to determine structure[1] > Do we have any existing packages which fit into this task. abinit and openmx are both do DFT calculations and are part of the physics metapackage. http://wiki.debian.org/DebianScience/Chemistry lists mpqc and psi3 as well - AFAIK, these don't do DFT, but do do abinitio calculations. There are thus already 4 abinitio programs in Debian, in addition to the three you mention. One could consider including the 4 molecular mechanics packages: adun.app Molecular Simulator for GNUstep avogadro advanced molecular editor ghemical A GNOME molecular modelling environment gromacs Molecular dynamics simulator, with building and analysis tools and if you include those, you should definitely include mopac7 a semi-empirical quantum chemistry library. as it is half way between the two categories. Maybe also tessa, mpb and meep - in the physics task, and in the "Electromagnetism and Optics" category on the physics wiki. > (If not > I will finally start my intend to make sure that Blends tools will work > reasonably on those tasks files that do not contain any existing package > (= do not create a useless metapackage or bugs pages but create a tasks page > with yellow and red sections). There are definitely packages in debian that do the same thing as the packages you mention. > > > As it happens I'm working at SCAI, but not in the mentioned project. The > > compute > > kernel of ESPResSo++ shall be developed at MPI for Polymer Research. > > Please keep us informed if you know any helpful information for packaging. Chris [1] No doubt a quantum chemist/physicist will be along shortly to correct me. -- To UNSUBSCRIBE, email to [email protected] with a subject of "unsubscribe". Trouble? Contact [email protected]
