cp2k (4.1-1build1) artful; urgency=medium

  * No-change rebuild for libgfortran soname change.

 -- Matthias Klose <doko@ubuntu.com>  Fri, 04 Aug 2017 19:26:22 +0000

cp2k (4.1-1) unstable; urgency=medium

  * New upstream release, new features include:
    + Cubic-scaling RPA
    + Maximum Overlap Method (MOM)
    + Polarized Atomic Orbitals from Machine Learning (PAO-ML)
    + Modified Atomic Orbitals (MAO) Analysis
    + Improved linear scaling (LS) DFT MD with curvy steps
    + GTH-PBE pseudopotentials for the Lanthanide elements
    + Fast method for periodic ERI reducing overhead of image charge correction
      in QM/MM and used in cubic-scaling RPA
    + Additional collective variables
  * debian/patches/libxc3_support.patch: Refreshed.
  * debian/rules (override_dh_auto_test): No longer symlink in testresults.
  * debian/patches/makeflags.patch: Updated, DATA_DIR is now a top-level
    variable.
  * debian/rules (CP2K_DATA_DIR): New variable, overrides DATA_DIR to the local
    directory for the testsuite.
 
 -- Michael Banck <mbanck@debian.org>  Wed, 05 Oct 2016 23:49:21 +0200

cp2k (3.0.0-1) unstable; urgency=medium

  * New upstream release, new features include:
    + K-points for GGA DFT
    + Unrestricted MP2 gradients
    + Implicit Poisson solver, with dielectric, and different boundary
      conditions
    + Improvements in the path integral code, including the PIGLET thermostat
    + G0W0 and eigenvalue self-consistent GW
    + Filtered basis method
    + Polarized atomic orbitals
  * debian/patches/testsuite_output.patch: Refreshed.
  * debian/patches/elpa2_support.patch: Removed, no longer needed.
  * debian/patches/data_files_standard_location.patch: Likewise.
  * debian/control (Build-Depends): Bump libelpa-dev dependency to
    2016.05.001-1.
  * debian/patches/makeflags.patch: Update ELPA define to __ELPA3.
  * debian/patches/makeflags.patch: Add /usr/include to include path for
    LibXC's Fortran90 modules.
  * debian/patches/makeflags.patch: Add LibXC's Fortran90 to LIBS.
  * debian/patches/libxc3_support.patch: New patch, conditionalize XC
    functional names according to major version.
  * debian/control (Build-Depends): Bump libxc-dev dependency to
    3.0.0-1.
  * debian/cp2k.examples: Replaced no longer present He-ri.inp example with
    H2O-hfx-1.inp.
  * debian/rules (override_dh_auto_test): Update list of regression test
    directories.
  * debian/regtest.config: Add numprocs=1 to regression tester config.

 -- Michael Banck <mbanck@debian.org>  Sun, 29 May 2016 16:21:00 +0200

cp2k (2.6.2-3) unstable; urgency=medium

  * debian/patches/makeflags.patch: Switch to ELPA2.
  * debian/control (Build-Depends): Bump libelpa-dev to 2015.05.001.
  * debian/control (Build-Depends): Tighten libelpa-dev version to -3 where the
    modules are installed at the usual location again (Closes: #816086).

 -- Michael Banck <mbanck@debian.org>  Sat, 27 Feb 2016 19:06:01 +0100

cp2k (2.6.2-2) unstable; urgency=medium

  * debian/patches/elpa2_support.patch: New patch to support ELPA2 interface,
    taken from upstream revisions 15202 and 15213.
  * debian/patches/makeflags.patch: Updated for openmpi-1.10, thanks to
    Alastair McKinstry (Closes: #813799).
  * debian/control (Build-Depends): Added pkg-config.

 -- Michael Banck <mbanck@debian.org>  Sun, 07 Feb 2016 13:05:29 +0100

cp2k (2.6.2-1) unstable; urgency=medium
 
  * New upstream point release.

 -- Michael Banck <mbanck@debian.org>  Sun, 22 Nov 2015 19:07:47 +0100

cp2k (2.6.1-2) unstable; urgency=medium

  * debian/regtest.config: Hardcode platform to `Linux' as is done for
    building, so the regression tests can find the executable.
  * debian/rules (override_dh_auto_test): Added QS/regtest-sccs for SCCS.
  * debian/control (Description): Updated.
  * debian/cp2k-data.links: Removed, no longer needed, and actually harmful as
    it overwrites the combined POTENTIAL file with the GTH_POTENTIALS file.
  * debian/patches/data_files_standard_location.patch: Update default
    location for HFX and MP2 pair potential files, update check for data file
    existance during HFX setup to use file_exist() subroutine and update all
    occurrances of direct calls to OPEN() for data files with open_file()
    subroutines, taken from upstream revisions 14965, 15250 and 15287.
  * debian/upstream/metadata: Update version number and year in software
    package citation.
  * debian/upstream/metadata: Add Comp. Mol. Sci. article.

 -- Michael Banck <mbanck@debian.org>  Sun, 03 May 2015 16:24:18 +0200

cp2k (2.6.1-1) unstable; urgency=medium

  * New upstream release, new features include:
    + Improved linear scaling routines
    + Self-consistent continuum solvation (SCCS) model
    + QM/MM for Density-Functional Tight Binding (DFTB)
    + Realtime-Propagation (RTP) and Ehrenfest Molecular Dynamics (EMD) with
      Hartree-Fock exchange
    + QUIP Manybody potential
    + Hirshfeld population analysis
    + Density-Matrix (DM) and Charge Constraint Projection based ADMM methods
    + K-points framework
    + Improved Random-Phase Approximation (RPA) frequency integration methods
    + Local Resolution of Identity Projector Augmented Wave method (LRIGPW)
    + Optimization of LRI basis sets
  * debian/patches/reset_cppflags_makdepf90.patch: Removed, no longer needed.
  * debian/patches/makefile_linking.patch: Likewise.
  * debian/patches/potentials_allectron.patch: Likewise.
  * debian/patches/libxc-2.1_support.patch: Likewise.
  * debian/patches/gth_potentials_update.patch: Likewise.
  * debian/patches/testsuite_output.patch: Refreshed.
  * debian/patches/makeflags.patch: Add __DATA_DIR define to $(DFLAGS).
  * debian/control (Build-Depends): Added python.
  * debian/cp2k-data.install: Install all data files from data/.
  * debian/cp2k.links: Fix symlink (Closes: #749558).
  * debian/upstream: Moved to debian/upstream/metadata.
  * debian/control (Build-Depends): Added libelpa-dev.
  * debian/patches/makeflags.patch: Enable ELPA support.
  * debian/rules (override_dh_auto_test): Added QS/regtest-gpw-6-4 regtest for
    ELPA.
  * debian/cp2k.install: Install cp2k_shell as well.
  * debian/cp2k.links: Add symlink for cp2k_shell.
  * debian/rules (override_dh_auto_test): Added QS/regtest-hirschfeld regtest for
    Hirshfeld charges and QMMM/DFTB/regtest for QM/MM DFTB.
  * debian/patches/data_files_standard_location.patch: Alternatively strip any
    path from provided files and look them up in the data directory directly.

 -- Michael Banck <mbanck@debian.org>  Fri, 01 May 2015 16:54:10 +0200

cp2k (2.5.1-2) unstable; urgency=medium

  * debian/patches/libxc-2.1_support.patch: New patch, adds support for (new
    functionals in) libxc-2.1, adopted from upstream revision 14113.
  * debian/patches/gth_potentials_update.patch: New patch, includes additions
    from the master GTH_POTENTIALS file up till revision 13090.

 -- Michael Banck <mbanck@debian.org>  Mon, 07 Jul 2014 00:26:45 +0200

cp2k (2.5.1-1) unstable; urgency=low

  * New upstream point release.
    + Adds double-escaping of some XML entities, fixing an FTBFS bug on
      archictures using gcj-jdk.
  * debian/rules (override_dh_auto_test): Added QS/regtest-md-lgvregion regtest
    directory to get some coverage of the CPMD-like Langevin MD.
  * debian/patches/potentials_allectron.patch: New patch, adds the allelectron
    potentials from tests/QS/POTENTIAL.
  * debian/patches/makeflags.patch: Added psmp (hybrid OpenMP/MPI) flavor.
  * debian/rules (VERSION): New variable.
  * debian/rules (override_dh_auto_clean, override_dh_auto_build,
    override_dh_auto_test): Use it.
  * debian/cp2k.links: Use wildcard instead of parallel flavor identifier.

 -- Michael Banck <mbanck@debian.org>  Sat, 19 Apr 2014 14:15:22 +0200

cp2k (2.5.0-1) unstable; urgency=low

  * New upstream release, new features include:
    + MP2 and RI-MP2 gradients
    + Absolutely Localized Molecular Orbitals SCF (ALMO-SCF) energies
      for linear scaling of molecular systems
    + Global optimization of geometries
    + Tree Monte Carlo: additional parallelism in MC
    + Post-SCF linear response, including Raman
    + Relativistic corrections for atomic blocks
    + Integrated molecular basis set optimization
    + RI-MP2 auxiliary basis optimization

  [ Michael Banck ]
  * debian/control (Description): Overhauled.
  * debian/cp2k-data.install: Added NLCC_POTENTIALS data file.
  * debian/upstream: Updated citation reference and Repository-Browse URL.
  * debian/patches/testsuite_output.patch: Refreshed.
  * debian/cp2k.examples: Updated for moved regtest.
  * debian/cp2k.docs: Removed, the tutorials were moved to the website.
  * debian/rules (override_dh_auto_clean, override_dh_auto_build): Directory
    "web/manual" got renamed to "tools/manual", rename acoordingly.  Also drop
    the javascript-enabled version of the manual, as the respective .xsl file
    no longer exists (or rather, the javascript version is now the standard).
  * debian/cp2k-data.install: Likewise.
  * debian/rules (override_dh_auto_test): do_regtest has been moved to
    tools/regtesting, rename accordingly.
  * debian/regtest.config: Likewise.
  * debian/regtest.config: New variables "quick", "nobuild" and "nosvn".
  * debian/rules (override_dh_auto_test): Remove -quick option from
    command-line. 
  * debian/patches/makefile_linking.patch: New patch, adds required internal
    and external libraries to fes linking command-line.
  * debian/patches/makeflags.patch: Removed OBJECTS_ARCHITECTURE variable, as
    it is on longer used by the code.
  * debian/control (Description): Updated for new 2.5.0 features.
  * debian/rules (override_dh_auto_test): Replaced several regtest directories
    with similar, but quicker to run, directories.  Also add several more
    regtest directories.
  * debian/patches/fortran_continuing_lines.patch: Removed, no longer needed.
  * debian/patches/subversion_branch.patch: New patch, adds revisions from
    upstream cp2k-2_5-branch: r13644. 

 -- Michael Banck <mbanck@debian.org>  Sat, 01 Mar 2014 17:17:41 +0100

cp2k (2.4.0-2) unstable; urgency=low

  * debian/patches/makeflags.patch: Added -lmpi to LIBS variable, fixes FTBFS
    on MPICH architectures.

 -- Michael Banck <mbanck@debian.org>  Fri, 04 Oct 2013 12:21:18 +0200

cp2k (2.4.0-1) unstable; urgency=low

  * New upstream release. 
    + Fixes AMBER torsion energy (Closes: #706608)
  * New features include:
    + Resolution-of-the-identity RI-MP2 and RI-RPA energies
    + Non-local vDW corrections for XC functionals including B88-vDW, PBE-vDW
      and B97X-D
    + Various new XC functionals via LibXC support
    + Support for non-linear core corrected (NLCC) pseudopotentials
    + Adaptive QM/MM
    + Additional linear scaling algorithms and properties
    + ELPA parallel eigensolver support
    + Possibility of using image charges
    + Integrated basis set optimisation
    + PLUMED support

  [ Daniel Leidert ]
  * debian/control (DM-Upload-Allowed): Dropped.
    (Standards-Version): Bumped to 3.9.4.
    (Vcs-Browser, Vcs-Svn): Fixed vcs-field-not-canonical.
  * debian/watch: Fixed.
  * debian/patches/fftw3_unaligned.patch: Dropped (applied upstream).
  * debian/patches/dftb_atom_input_dependence.patch: Ditto.
  * debian/patches/series: Adjusted.

  [ Michael Banck ]
  * debian/rules (override_dh_auto_test): Update OMPI_MCA environment variable
    to orte_rsh_agent as the original plm_rsh_agent variable is deprecated.
  * debian/control (Build-Depends): Added libxc-dev.
  * debian/patches/makeflags.patch: Added support for libxc.
  * debian/rules (override_dh_auto_test): Added QS/regtest-libxc to
    testsuite directories.
  * debian/cp2k-data.install: Install all data files from tests/QS directory.
  * debian/patches/basis_set_error_631++Gxx.patch: Dropped (applied upstream).
  * debian/patches/gcc-4.8_fixes.patch: Likewise.
  * debian/cp2k.install: Moved documentation to ...
  * debian/cp2k-data.install: ... here.

 -- Michael Banck <mbanck@debian.org>  Mon, 23 Sep 2013 11:39:02 +0200

cp2k (2.3.0-1) unstable; urgency=low

  * New upstream release.  New features include:
    + MP2 energies
    + Double-hybrid XC functionals including B2PLYP and B2GPPLYP
    + Self-Consistent-Polarization Tight-Binding (SCP-TB) method
    + Periodic Restrained Electrostatic Potential (RESP) charge fitting
    + Slater-type orbitals in the atomic code
    + Electron Localization Functions (ELF)
  * debian/patches/fortran_continuing_lines.patch: Refreshed.
  * debian/patches/reset_cppflags_makdepf90.patch: Likewise.
  * debian/control (Description): Updated.
  * debian/patches/makeflags.patch: Undefine CPP variable (Closes: #701263).
  * debian/patches/gcc-4.8_fixes.patch: New patch, fixes a build failure with
    gfortran-4.8, taken from upstream revision 12562.
  * debian/rules (override_dh_auto_test): Select less expensive tests where
    applicable and include some more tests for wider coverage.
  * debian/cp2k-data.install: Added tests/QS/t_sh_p_s_c.dat.
  * debian/control (Build-Depends): Added bc, used to calculate runtimes in the
    testsuite.

 -- Michael Banck <mbanck@debian.org>  Fri, 05 Jul 2013 14:00:40 +0200

cp2k (2.2.426-8) unstable; urgency=high

  * debian/patches/basis_set_error_631++Gxx.patch: New patch, fixes the
    parameters of the 6-31++G** basis set, which was missing the diffuse
    function, thus making it identical to the 6-31G*/6-31G** basis sets.
    Patch is taken from upstream revision 12850 (Closes: #705746).

 -- Michael Banck <mbanck@debian.org>  Fri, 19 Apr 2013 16:07:40 +0200

cp2k (2.2.426-7) unstable; urgency=low

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

 -- Michael Banck <mbanck@debian.org>  Mon, 11 Mar 2013 18:34:14 +0100

cp2k (2.2.426-6) unstable; urgency=low

  * 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.

 -- Michael Banck <mbanck@debian.org>  Fri, 07 Sep 2012 00:27:39 +0200

cp2k (2.2.426-5) unstable; urgency=low

  [ 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.

 -- Michael Banck <mbanck@debian.org>  Mon, 03 Sep 2012 19:18:00 +0200

cp2k (2.2.426-4) unstable; urgency=low

  * 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 each
    test in order to produce some output and avoid timeouts.

 -- Michael Banck <mbanck@debian.org>  Sat, 24 Mar 2012 18:04:41 +0100

cp2k (2.2.426-3) unstable; urgency=low

  * 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.

 -- Michael Banck <mbanck@debian.org>  Sun, 19 Feb 2012 14:15:17 +0100

cp2k (2.2.426-2) unstable; urgency=low

  * 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.

 -- Michael Banck <mbanck@debian.org>  Sat, 18 Feb 2012 18:52:05 +0100

cp2k (2.2.426-1) unstable; urgency=low

  * 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.

 -- Michael Banck <mbanck@debian.org>  Mon, 13 Feb 2012 16:12:29 +0100

cp2k (2.1.637-2.1) unstable; urgency=low

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

 -- Aron Xu <aron@debian.org>  Fri, 20 Jan 2012 19:59:16 +0800

cp2k (2.1.637-2) unstable; urgency=low

  * 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.

 -- Michael Banck <mbanck@debian.org>  Sun, 11 Sep 2011 17:21:15 +0200

cp2k (2.1.637-1) unstable; urgency=low

  * Initial upload (Closes: #518984).

 -- Michael Banck <mbanck@debian.org>  Thu, 08 Sep 2011 17:50:44 +0200
