[Debichem-devel] mpqc_2.3.1-5_i386.changes is NEW

[Debian Installer]

(new) libsc-data_2.3.1-5_all.deb optional libs
The Scientific Computing Toolkit (Basis Set and Atom Data)
 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.
 .
 This package includes the basis set and atom data.
libsc-dev_2.3.1-5_i386.deb
  to pool/main/m/mpqc/libsc-dev_2.3.1-5_i386.deb
libsc-doc_2.3.1-5_all.deb
  to pool/main/m/mpqc/libsc-doc_2.3.1-5_all.deb
libsc7_2.3.1-5_i386.deb
  to pool/main/m/mpqc/libsc7_2.3.1-5_i386.deb
(new) mpqc-openmpi_2.3.1-5_i386.deb optional science
The Massively Parallel Quantum Chemistry Program (OpenMPI Version)
 MPQC is an ab-inito quantum chemistry program.  It is especially designed
 to compute molecules in a highly parallelized fashion.
 .
 It can compute energies and gradients for the following methods:
  * Closed shell and general restricted open shell Hartree-Fock (HF)
  * Density Functional Theory (DFT)
  * Closed shell Moeller-Plesset pertubation theory (MP2)
 .
 Additionally, it can compute energies for the following methods:
  * Second order open shell pertubation theory (OPT2[2])
  * Z-averaged pertubation theory (ZAPT2)
 .
 It also includes an internal coordinate geometry optimizer.
 .
 MPQC is built upon the Scientific Computing Toolkit (SC).
mpqc-support_2.3.1-5_i386.deb
  to pool/main/m/mpqc/mpqc-support_2.3.1-5_i386.deb
mpqc_2.3.1-5.diff.gz
  to pool/main/m/mpqc/mpqc_2.3.1-5.diff.gz
mpqc_2.3.1-5.dsc
  to pool/main/m/mpqc/mpqc_2.3.1-5.dsc
mpqc_2.3.1-5_i386.deb
  to pool/main/m/mpqc/mpqc_2.3.1-5_i386.deb
Changes: mpqc (2.3.1-5) experimental; urgency=low
 .
  * debian/mpqc.docs: Added CITATION, thanks to Chris Walker.
  * debian/control.in (Standards-Version): Bumped to 3.8.0.
  * debian/mpqc-support.install: Install the test-suite input and reference
    outputs from the source directory, not from the build directory.  Install
    into /usr/share/mpqc/validate, not /usr/share/mqpc/run.
  * debian/mpqc-support.dirs: Adjusted.
  * debian/chkmpqcval: Likewise.  Use reference outputs from
    /usr/share/mpqc/validate if not otherwise specified.
  * debian/mpqcval: Write MPQC output to current directory.  Use input files
    from /usr/share/mpqc/validate if not otherwise specified.
  * debian/README.Debian: Updated test suite validation instructions.
  * debian/control.in (libsc-data): New package, containing the basis set and
    atom data.
  * debian/libsc-data.install: New file.
  * debian/control.in (mpqc/Depends, libsc at SO_NAME@/Depends): Depend on it.
  * debian/mpqc.install: No longer install basis set and atom info.
  * debian/mpqc.dirs: Adjusted.
  * debian/rules (COMMONARGS): Added -includedir, moved F77.
  * debian/rules: Export F77 as gfortran.
  * Build an openmpi parallel version.  No longer build static libararies.
    + debian/control.in (Build-Depends): Added libopenmpi-dev.
    + debian/control.in (mpqc-openmpi): New package, conflicts and replaces
      mpqc.
    + debian/mpqc-openmpi.dirs: New file.
    + debian/control.in (mpqc): Conflict and Replace mpqc-openmpi.
    + debian/control.in (mpqc-support): Alternatively Depend on mpqc-openmpi.
    + debian/libsc-dev.install: Removed references to static libraries.
    + debian/rules (STATICDIR): Removed.
    + debian/rules (OPENMPIDIR): New variable.
    + debian/rules (OPENMPIARCHES): Likewise.
    + debian/rules (OPENMPIARGS): Likewise.
    + debian/rules (COMMONARGS): Removed --disable-parallel.
    + debian/rules ($(SHAREDDIR)/config.status): Added --disable-parallel to
      configure arguments.
    + debian/rules ($(STATICDIR)/config.status): Replaced with ...
    + debian/rules ($(OPENMPIDIR)/config.status): ... this.  Added
      $(OPENMPIARGS).
    + debian/rules (build-static-stamp): Replaced with ...
    + debian/rules (build-openmpi-stamp): ... this.
    + debian/rules (build-arch-stamp): Adjusted.
    + debian/rules (clean): Clean $(OPENMPIDIR), not $(STATICDIR).
    + debian/rules (install-arch-stamp): Make install_devel from $(SHAREDDIR),
      not $(STATICDIR).  Install mpqc-openmpi's mpqc binary into
      $(CURDIR)/debian/mpqc-openmpi/usr/bin.
    + debian/mpqc-openmpi.docs: New file, copied from mpqc package.
    + debian/mpqc-openmpi.examples: Likewise.
    + debian/mpqc-openmpi.manpages: Likewise.
  * debian/rules (PHONY): Added test.


Override entries for your package:
libsc-dev_2.3.1-5_i386.deb - optional libdevel
libsc-doc_2.3.1-5_all.deb - optional doc
libsc7_2.3.1-5_i386.deb - optional libs
mpqc-support_2.3.1-5_i386.deb - optional science
mpqc_2.3.1-5.dsc - source science
mpqc_2.3.1-5_i386.deb - optional science

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