cp2k (6.1-2) unstable; urgency=medium * debian/tests: Added autopkgtests based on upstream's regtesting framework. * debian/patches/makeflags.patch: Link libint and libderiv statically for now. * debian/rules (override_dh_auto_test): Update test directories. * debian/rules: Do not fail if mpi-default-dev/debian_defaults is missing. -- Michael Banck Sun, 06 Jan 2019 18:20:04 +0100 cp2k (6.1-1) unstable; urgency=medium * New upstream release, new features include: + Projection-operator diabatization (POD) method [ Michael Banck ] * debian/watch: Updated for GitHub. * debian/patches/fix_32bit_build_failure.patch: Removed, no longer needed. * debian/patches/makeflags.patch: Update LibXC and ELPA definitions. * debian/patches/makeflags.patch: Add /usr/include/elpa/elpa to include directories. * debian/patches/makeflags.patch: Link against libxcf03 instead of libxcf90. * debian/patches/testsuite_output.patch: Refreshed. * debian/patches/libxc3_support.patch: Removed, no longer needed. -- Michael Banck Thu, 20 Dec 2018 16:48:02 +0100 cp2k (5.1-4) unstable; urgency=medium * Acknowledge 4.1-1.1 NMU. * debian/control (Build-Depends): Removed libblacs-mpi-dev (Closes: #886710). -- Michael Banck Tue, 01 May 2018 15:21:01 +0200 cp2k (5.1-3) unstable; urgency=medium * debian/patches/makeflags.patch: Add _LIBINT_MAX_AM and __LIBDERIV_MAX_AM1 defines. -- Michael Banck Mon, 15 Jan 2018 12:02:20 +0100 cp2k (5.1-2) unstable; urgency=medium * debian/patches/fix_32bit_build_failure.patch: New patch, fixes an integer overflow on 32bit architectures, taken from upstream revision 18196. -- Michael Banck Mon, 08 Jan 2018 14:50:15 +0100 cp2k (5.1-1) unstable; urgency=medium * New upstream release, new features include: + Constraint DFT + Cubic scaling GW + Constraint cell optimization * debian/control (Build-Depends): Added libblacs-mpi-dev. -- Michael Banck Sun, 07 Jan 2018 14:36:39 +0100 cp2k (4.1-1.1) unstable; urgency=medium * Non-maintainer upload. * Standards-Version: 4.1.0 * debhelper compatibility level 10 * Build-Depends: libscalapack-mpi-dev (>= 2) - use LIB_BLACS=$(LIB_SCALAPACK) (BLACS is now included in scalapack2) -- Drew Parsons Mon, 11 Sep 2017 00:47:53 +0800 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 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 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 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 Sun, 07 Feb 2016 13:05:29 +0100 cp2k (2.6.2-1) unstable; urgency=medium * New upstream point release. -- Michael Banck 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 Sun, 11 Sep 2011 17:21:15 +0200 cp2k (2.1.637-1) unstable; urgency=low * Initial upload (Closes: #518984). -- Michael Banck Thu, 08 Sep 2011 17:50:44 +0200