I'm sending this to debichem-devel as well as debian-science. Andreas Tille <[email protected]> writes:
> On Mon, 2 Feb 2009, Chris Walker wrote: > > >> Andreas Tille wrote: > >>> thanks to a hint from Helge Kreutzmann I had a look at ESPResSo++ > >>> > >>> http://espresso.scai.fraunhofer.de/ > > > > > > Should I add these to the physics and chemistry task packages? Have > > you, or anyone else filed RFP bugs for them? > > I would really apreciate this. In order not to duplicate these in physics and chemistry, I've added these as prospective pacakges to the physics task. Given their number they probably deserve a task of their own (which could then be included by both physics and chemistry). Depends: ESPResSo++ Homepage: http://espresso.scai.fraunhofer.de/ License: Not yet known (hopefully free) Pkg-Description: Extensible Simulation Package for Research on Soft matter ESPResSo is a highly versatile software package for the scientific simulation and analysis of coarse-grained atomistic or bead-spring models as they are used in soft matter research, with emphasis on charged systems. Depends: quantumespresso Homepage: http://www.quantum-espresso.org/ License: GPL Pkg-Description: Electronic structure calculations 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). Depends: PWscf Homepage: http://www.pwscf.org/ License: GPL Pkg-Description: Electronic structure calculations Computer code for electronic-structure calculations within Density-Functional Theory and Density-Functional Perturbation Theory, using pseudopotentials and a plane-wave basis set. Depends: cp2k Homepage: http://cp2k.berlios.de/ License: GPL Pkg-Description: Electronic structure calculations 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. > > > There seem to be lots of quantum chemistry/solid state physics > > programs - many of them free. Wikipedia has a list[1] of the > > functionality that each provides. Has anyone done a more thorough > > review of their merits? > > A review of these and adding those who might be interesting to > the apropriate tasks files would be reasonable. > DACAPO DFT++ GPAW OCTOPUS PyQyante All have free licences and would be potential candidates (at least according to wikipedia). In addition there are some where the licence is not listed by [1], and several where a no cost "academic" licence is available[2]. Chris > > [1] > > http://en.wikipedia.org/wiki/List_of_quantum_chemistry_and_solid_state_physics_software [2] This always raises the question about whether the authors might be persuaded to release a free version. -- To UNSUBSCRIBE, email to [email protected] with a subject of "unsubscribe". Trouble? Contact [email protected]
