lp:ubuntu/raring-proposed/cp2k

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Status:
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10. By Michael Banck

debian/patches/dftb_atom_input_dependence.patch: Fix dependence on heavy
atom sequence in DFTB calculations, taken from upstream revision 12753
(Closes: #702801).

9. By Michael Banck

* debian/rules (FFTW3_ALIGN): New variable, set to '-D__FFTW3_UNALIGNED' on
  i386.
* debian/patches/makeflags.patch: Include $(FFTW3_ALIGN) environment
  variable in $(DFLAGS).
* debian/patches/fftw3_unaligned.patch: New patch, unconditionally adds the
  FFTW_UNALIGNED flag to the FFTW3 plan if __FFTW3_UNALIGNED is defined,
  thanks to Julian Taylor (Closes: #686874).
* debian/control (Description): Added Metadynamics to capabilities.

8. By Michael Banck

[ Michael Banck ]
* debian/control (Description): Overhauled.
* debian/upstream: New file.
* debian/cp2k-data.install: Added tests/QS/dftd3.dat for the DFT-D3 pair
  potentials and tests/QS/t_c_g.dat for the truncated gamma function
  parameters.
* debian/cp2k-data.install: Added tests/QS/BASIS_ADMM for the
  density-fitting basis sets.

[ Andreas Tille ]
* debian/upstream: Enhanced citation information.

[ Daniel Leidert ]
* debian/watch: Added.

7. By Michael Banck

* debian/rules (override_dh_auto_test): Reactivate test suite again. Link
  to the testresults orig-tarball compontent for comparison and run some
  representative regression test suite directories.
* debian/rules (override_dh_auto_test): Only run testsuite if
  DEB_BUILD_OPTIONS does not contain `nocheck', as per policy.
* debian/README.source: New file.
* debian/rules (override_dh_auto_build, override_dh_auto_clean): Build html
  input file documentation from xml output and remove html and xml files on
  clean.
* debian/control (Build-Depends): Added libsaxonb-java and
  default-jre-headless.
* debian/cp2k.install: Install generated input file documentation rather
  than the rest of the documentation.
* debian/rules (OMPI_MCA_plm_rsh_agent): New variable, makes built
  executable run successfully in a chroot.
* debian/patches/testsuite_output.patch: New patch, echoes the name of reach
  test in order to produce some output and avoid timeouts.

6. By Michael Banck

* debian/patches/makeflags.patch: Use -lmpif90 -lmpif77 which also work with
  mpich, instead of the -lmpi_f90 -lmpi_f77 variants.
* debian/rules (PLATFORM): Hardcode to Linux for now.

5. By Michael Banck

* debian/patches/makeflags.patch: Updated, so that $(CPPFLAGS) includes
  $(DLFAGS), making the fftw3 library getting actually used.
* debian/control (Build-Depends): Added libint-dev.
* debian/patches/makeflags.patch: Updated for libint.
* debian/cp2k.examples: Added He-ri.inp as an examples using libint.
* debian/patches/makeflags.patch: Added to -ffree-line-length-none to
  $(FCFLAGS), thanks to Aaron M. Ucko (Closes: #660176).
* debian/rules: include /usr/share/mpi-default-dev/debian_defaults.
* debian/rules (LIB_SCALAPACK): New variable, exporting the the scalapack
  library according to $(ARCH_DEFAULT_MPI_IMPL).
* debian/patches/makeflags.patch: Added $(LIB_SCALAPACK) to parallel $(LIBS)
  variable.
* debian/rules (LIB_BLACS): New variable, exporting the the blacs library
  according to $(ARCH_DEFAULT_MPI_IMPL).
* debian/patches/makeflags.patch: Added $(LIB_BLACS) to parallel $(LIBS)
  variable.

4. By Michael Banck

* New upstream release.
* debian/patches/fortran_continuing_lines.patch: Refreshed.
* Acknowledge NMU.
* debian/control (Homepage): Updated.
* debian/control (Vcs-Browser, Vcs-Svn): Fixed.
* debian/copyright: Updated download location.
* debian/patches/reset_cppflags_makdepf90.patch: Refreshed.
* debian/patches/makeflags.patch: Removed -march=native from FCFLAGS.
* debian/rules (override_dh_auto_clean): Generate platform-specific symlink
  for distclean as well (Closes: #641242).
* debian/rules (override_dh_auto_test): Disable test suite for now, as no
  output verification is done.
* debian/docs: Renamed to ...
* debian/cp2k.docs: ... this.
* debian/install: Renamed to ...
* debian/cp2k.install: ... this.
* debian/control (cp2k-data): New package, containing the basis sets,
  pseudopotentials and force-field parameters.
* debian/cp2k-data.install: New file.
* debian/cp2k-data.dirs: New file.
* debian/cp2k.links: New file.
* debian/patches/data_files_standard_location.patch: New patch, adds support
  for looking up data files in /usr/share/cp2k if they are not found in the
  location specified in the input file.
* debian/rules (override_dh_auto_clean): Remove regression test outputs as
  well.
* debian/cp2k-data.links: New file, linking GTH_POTENTIALS to the default
  POTENTIAL file name.
* debian/cp2k.examples: New file.

3. By Aron Xu

* Non-maintainer upload.
* Build-Depend on flex and bison, to fix FTBFS (Closes: #641242)

2. By Michael Banck

* debian/copyright: Clarify that recurse.f90 is under a BSDish license
* debian/rules (clean): Run dh_clean as well.
* debian/rules: Rename clean target to override_dh_auto_clean and remove
  dh_clean from it again.
* debian/rules: Rename build target to override_dh_auto_build.

1. By Michael Banck

Import upstream version 2.1.637

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