[Debichem-devel] Bug#649381: mpqc: Please enable mp2r12

[Michael Banck]

Package: mpqc
Version: 2.3.1-10
Severity: wishlist

Running mpqc on /usr/share/doc/mpqc/examples/mp2r12ah2o.in results in an
error:

nighthawk/tmp$ mpqc mp2r12ah2o.in
  Reading file /usr/share/mpqc/atominfo.kv.

                    MPQC: Massively Parallel Quantum Chemistry
                                   Version 2.3.1

  Machine:    i486-pc-linux-gnu
  User:       mbanck at nighthawk
  Start Time: Sun Nov 20 15:24:43 2011

  Using ProcMessageGrp for message passing (number of nodes = 1).
  Using PthreadThreadGrp for threading (number of threads = 1).
  Using ProcMemoryGrp for distributed shared memory.
  Total number of processors = 1
ClassDesc::load_class looking for "./classes"
ClassDesc::load_class("IntegralCints"): load failed
Either "IntegralCints" is an invalid class name or the code
for "IntegralCints" was not linked into the executable.
Segmentation fault

This is because libSCcints and (at least) libSCmbptr12 are not shipped
in libsc7.

-- System Information:
Debian Release: 6.0.2
  APT prefers stable
  APT policy: (500, 'stable')
Architecture: i386 (i686)

Kernel: Linux 2.6.32-5-686 (SMP w/1 CPU core)
Locale: LANG=de_DE.UTF-8, LC_CTYPE=de_DE.UTF-8 (charmap=UTF-8)
Shell: /bin/sh linked to /bin/dash

Versions of packages mpqc depends on:
ii  libatlas3gf-base [liblapack.s 3.8.3-27   Automatically Tuned Linear Algebra
ii  libblas3gf [libblas.so.3gf]   1.2-8      Basic Linear Algebra Reference imp
ii  libc6                         2.11.2-10  Embedded GNU C Library: Shared lib
ii  libgcc1                       1:4.4.5-8  GCC support library
ii  libgfortran3                  4.4.5-8    Runtime library for GNU Fortran ap
ii  liblapack3gf [liblapack.so.3g 3.2.1-8    library of linear algebra routines
ii  libsc-data                    2.3.1-6    The Scientific Computing Toolkit (
ii  libsc7                        2.3.1-6    The Scientific Computing Toolkit
ii  libstdc++6                    4.6.0-2    The GNU Standard C++ Library v3

mpqc recommends no packages.

Versions of packages mpqc suggests:
pn  mpqc-support                  <none>     (no description available)

-- no debconf information