Package: wnpp Severity: wishlist License: gpl/lgpl Homepage: http://aros.ca.sandia.gov/~cljanss/mpqc Description: The Massively Parallel Quantum Chemistry Program MPQC computes the properties of molecules through ab-initio methods. It can compute closed shell and general restricted open shell Hartree-Fock energies and gradients, density functional theory energies and gradients, second order open shell perturbation theory (OPT2[2]) and Z-averaged perturbation theory (ZAPT2) energies, and second order closed shell Moeller-Plesset perturbation theory energies and gradients. It also includes an internal coordinate geometry optimizer. . MPQC is build upon the Scientific Computing Toolkit (SC) Description: The Scientific Computing Toolkit(SC) The Scientific Computing toolkit (SC) provides C++ class libraries for scientific computation. Included are classes for managing memory, saving and restoring the state of objects, reading objects from an input file, parallel communication, matrix algebra, among others. . Class libraries supporting quantum chemistry applications are provided with this distribution of SC. I am not quite sure about the package layout, SC will probably go into libsc2, libsc-dev (I called them libmpqc* so far, but I believe libsc* is more appropriate); there might be a [mpqc|libsc]-doc package. mpqc, libsc2 and libsc-dev .deb's take about 10MBytes together, I have neighter got enough webspace nor bandwidth to upload .deb's right now (and master hasn't got g77 installed, so I can't build there), but you can fetch the current preliminary sources from http://home.t-online.de/home/mbanck/debian/mpqc_2.0.0-1.diff.gz http://home.t-online.de/home/mbanck/debian/mpqc_2.0.0.orig.tar.gz http://home.t-online.de/home/mbanck/debian/mpqc_2.0.0-1.dsc Actually, I would appreciate some feedback, as this is my first major binary/library-package. but beware, it takes some time to build (on my K6-III-400 anyway...) I will follow-up on this with .deb-download URLs as soon as I come around uploading them. cheers, Michael
Attachment:
pgpHYaddjTQ7A.pgp
Description: PGP signature