nwchem (7.2.3-6) unstable; urgency=medium * skip mpich tests on mips64el since armci is flakey there (armci fails its own mpich tests on mips64el) -- Drew Parsons Wed, 06 Nov 2024 00:12:01 +0100 nwchem (7.2.3-5) unstable; urgency=medium * tests have started massively failing on mips64el. Test only a short subset (same as riscv64). -- Drew Parsons Mon, 04 Nov 2024 17:49:03 +0100 nwchem (7.2.3-4) unstable; urgency=medium * move usr/bin/nwchem symlink to nwchem-$(ARCH_DEFAULT_MPI_IMPL) for each arch. Closes: #1085264. nwchem-*mpi* Replaces:, Breaks: nwchem (<< 7.2.3-4) * move nwchem man page to nwchem-data and provide symlinks from binary packages. Add lintian overrides from usr/bin/nwchem manpages in binary packages. -- Drew Parsons Sun, 03 Nov 2024 15:08:03 +0100 nwchem (7.2.3-3) unstable; urgency=medium * set nwchem-openmpi Architecture: to the specific (64-bit) arches listed in OPENMPI_AVAILABLE_ARCHITECTURES by mpi-default-dev -- Drew Parsons Tue, 17 Sep 2024 12:15:52 +0200 nwchem (7.2.3-2) unstable; urgency=medium * don't build or run tests for openmpi on 32-bit architectures. openmpi 4 is still built for these arches, but mpi-defaults already marks them as not supporting openmpi. -- Drew Parsons Tue, 17 Sep 2024 11:13:45 +0200 nwchem (7.2.3-1) unstable; urgency=medium * New upstream release. * Build-Depends: pkgconf not pkg-config * Standards-Version: 4.7.0 -- Drew Parsons Mon, 16 Sep 2024 01:04:07 +0200 nwchem (7.2.2-2) unstable; urgency=medium * README.source: update url for DFT-D3 source https://www.chemie.uni-bonn.de/grimme/de/software/dft-d3 Current version is V3.2 Rev 0. * reorganise debian/testsuite - use set -e to catch errors - only run half the tests on riscv64 (slow, tests time out) - don't run pspw_md cosmo_h3co on armhf, s390x (cf. upstream Issue#864) -- Drew Parsons Fri, 05 Apr 2024 19:03:35 +0200 nwchem (7.2.2-1) unstable; urgency=medium * New upstream release. * drop deprecated debian patches 13_armhf_noopt.patch and v721_PR889.patch * merge peigs parts of debian patches 02_makefile_flags.patch and 08_lapack_constants_headers.patch into single patch peigs_defines.patch -- Drew Parsons Sat, 18 Nov 2023 13:10:28 +0100 nwchem (7.2.1-4) unstable; urgency=medium * update debian patch 02_makefile_flags.patch - add alpha to the no-m64 set - don't add LINUX64 to the LINUX (32-bit) block Enable a proper 64-bit configuration as intended upstream. - re-enable upstream's LINUXCPU definitions in config/makefile.h * debian/rules: set USE_HWOPT=n to avoid chip-specific optimisations e.g. no i786 instructions in the i386 build. Used by makefile.h. Needed after enabling LINUXCPU in makefile.h * debian patch 32bit_overflow_n2_ccsd_2824153.patch applies upstream commit 2824153 to fix n2_ccsd SIGFPE on 32 bit machines -- Drew Parsons Tue, 24 Oct 2023 00:15:16 +0200 nwchem (7.2.1-3) unstable; urgency=medium * 02_makefile_flags.patch: mark loong64 (loongarch64) as not supporting -m64 (set DONTHAVEM64OPT=y) * debian patch v721_PR889.patch applies upstream PR#889 to update internal version to 7.2.1 -- Drew Parsons Wed, 18 Oct 2023 13:02:20 +0200 nwchem (7.2.1-2) unstable; urgency=medium * update debian patches - 02_makefile_flags.patch: switch off -m64 flag for ia64 - ga_libs.patch: add handling for GA_INCLUDE_PATH to allow for the GA include dir in a separate location from EXTERNAL_GA_PATH (debian uses /usr i.e. /usr/include) GA include files (ga-wapi.h) are used by ccsd and nwdft/xc -- Drew Parsons Wed, 11 Oct 2023 01:36:20 +0200 nwchem (7.2.1-1exp1) experimental; urgency=medium * New upstream release. - deprecates debian patch test_ch5n_nbo_Issue864.patch * reconfigure debian patch 02_makefile_flags.patch - use upstream's _CPU, which sets -m64 via DONTHAVEM64OPT (enables build on riscv64) - use gfortran with standard build flags for ia64 (upstream uses Intel's ifort) - mark deactivated variables with _not_debian (e.g. LINUXCPU_not_debian) to make Debian-specific build configuration changes clear * debian/rules: use the parallel option in DEB_BUILD_OPTIONS to run the build in parallel (make -j) - update 02_makefile_flags.patch to drop the linux default setting -j 1 in MAKEFLAGS * update debian/watch to uscan version 4. Configure to access the full source tarball as recommended by upstream (nwchem-VERSION@release*-src.*) rather than the github tagged tarball. -- Drew Parsons Fri, 06 Oct 2023 23:40:30 +0200 nwchem (7.2.0-1exp1) experimental; urgency=medium * New upstream release - applies debian patch fix_py310_6384013.diff - Build-Depends: bc * add Drew Parsons as uploader * convert debian/copyright to machine-readable format. Still licensed under the Educational Community License, Version 2.0 * maintain local copy of DFT-D3 source at debian/dftd3/dftd3.tgz (GPL licence). The nwchem build normally downloads dftd3 at build time, but internet access is forbidden at build-time by Debian policy, hence a local copy is needed. Used by NWPW (XC) i.e. src/nwpw/nwpwlib/nwpwxc Downloaded from https://www.chemiebn.uni-bonn.de/pctc/mulliken-center/software/dft-d3/ DFT-D3 status documented in debian/README.source. * lintian fixes - drop -X-Python-Version and Build-Depends: autotools-dev from debian/control - use dpkg-architecture conditionally (?=) in debian/rules - fix GPL-3 entry in debian/copyright - update lintian overrides (nwchem-data) * drop Build-Depends: csh and convert debian/testsuite to bash. Some scripts in the source tarball still use csh, but not the ones used by the debian build (e.g. QA/runtests.mpi.unix) Thanks Edoardo Apra. Closes: #998401. * debian patch test_ch5n_nbo_Issue864.patch patches the ch5n_nbo test with DIRECT to enable the SCF energy to pass tolerance (otherwise the energy differs by 1e-5 Hartree). See upstream Issue #864. -- Drew Parsons Fri, 29 Sep 2023 11:57:34 +0200 nwchem (7.0.2-5) unstable; urgency=medium * Team upload. * debian patch fix_py310_6384013.diff applies upstream commit 6384013 to build with python3.10 and higher. * Build with set -e so as not to continue build if there are failures. Closes: #1042034 * Standards-Version: 4.6.2 -- Drew Parsons Wed, 20 Sep 2023 02:33:05 +0200 nwchem (7.0.2-4) unstable; urgency=medium * Team upload. * create nwchem-mpich.README.Debian to document the need to use ARMCI_USE_WIN_ALLOCATE=0 when running nwchem with MPICH 4.0.2 (binary nwchem.mpich, fixed in mpich 4.0.3). See upstream Issue#633. -- Drew Parsons Sun, 19 Mar 2023 15:01:42 +0100 nwchem (7.0.2-3) unstable; urgency=medium * Team upload. * upload nwchem-mpich to unstable -- Drew Parsons Thu, 10 Mar 2022 17:20:23 +0100 nwchem (7.0.2-2) experimental; urgency=medium [ Andrius Merkys ] * Team upload. * Adjusting debian/watch to changes in URL scheme. [ Edoardo Apra ] * Website moved to GitHub. [ Drew Parsons ] * build against both openmpi and mpich, provided in nwchem-openmpi and nwchem-mpich packages. - mpich is needed to run multi-node jobs. Closes: #1005951. - nwchem package provides an nwchem symlink to the executable for the default MPI - Build-Depends: libmpich-dev, libopenmpi-dev, libarmci-mpi-dev (>= 0.3.1~beta-2~), libglobalarrays-dev (>= 5.8.1-4~) libscalapack-mpich-dev (>= 2), libscalapack-openmpi-dev (>= 2), - set nwchem-openmpi, nwchem-mpich Multi-Arch: allowed * run debian/tests using an optimized BLAS library where possible (openblas | atlas | blis | other) * Standards-Version: 4.6.0 * debhelper compatibility level 13 - Build-Depends: debhelper-compat (= 13) - drop deprecated dh options (autotools_dev addon, --parallel) * mark nwchem-data as Multi-Arch: foreign * update debian/rules for python3 * debian patch ga_libs.patch uses ga-config to generate list of ga (global array) libs (else use -lga -larmci) * debian patch detect_mpi.patch checks MPI environment variables when guessing the MPI installation -- Drew Parsons Fri, 04 Mar 2022 01:38:54 +0100 nwchem (7.0.2-1) unstable; urgency=medium * New upstream minor release. -- Michael Banck Wed, 06 Jan 2021 12:19:32 +0100 nwchem (7.0.1-1) unstable; urgency=medium * New upstream minor release. * debian/patches/02_makefile_flags.patch: Updated. * debian/patches/15_testsuite_print_output_on_failure.patch: Likewise. * debian/patches/17_pspw_scalapack.patch: Removed, applied upstream. * debian/patches/18_mcscf_scalapack.patch: Likewise. -- Michael Banck Sat, 10 Oct 2020 14:59:15 +0200 nwchem (7.0.0-2) unstable; urgency=medium * debian/patches/17_pspw_scalapack.patch: New patch, fixes PSPW with ScaLAPACK, by Edoardo Apra. * debian/patches/18_mcscf_scalapack.patch: New patch, fixes MCSCF with ScaLAPACK, by Edoardo Apra. * debian/rules (SCALAPACK_SIZE): New variable. * debian/control (Build-Depends): Bump required libarmci-mpi-dev version to 0.3.1~beta. * debian/control (Build-Depends): Replaced python-dev with python3-dev (Closes: #937171). * debian/rules: Switch to python3 dh module. * debian/control (Build-Depends): Added dh-python. * debian/testsuite: Run pyqa3 test instead of pyqa, by Edoardo Apra. * debian/testsuite: Reactive test cases cosmo_h3co, dft_he2+ and qmmm_grad0. * debian/control (Build-Depends): Bump required libglobalarrays-dev version to 5.7.2-2. * debian/patches/16_disable_peigs.patch: Removed, no longer needed. -- Michael Banck Sun, 08 Mar 2020 20:45:32 +0100 nwchem (7.0.0-1) unstable; urgency=medium * New upstream release. * debian/patches/04_show_testsuite_diff_output.patch: Removed, no longer needed. * debian/patches/02_makefile_flags.patch: Refreshed. * debian/patches/15_testsuite_print_output_on_failure.patch: Likewise. * debian/watch: Updated for new tag naming scheme. * debian/patches/16_disable_peigs.patch: New patch, disable PEIGS. * debian/testsuite: Disabled test cases pspw_stress and dft_he2+ as they are numerically unstable without PEIGS. -- Michael Banck Wed, 04 Mar 2020 13:25:09 +0100 nwchem (6.8.1-5) unstable; urgency=medium * Team upload * Fix clean target Closes: #924817 -- Andreas Tille Mon, 25 Mar 2019 09:52:20 +0100 nwchem (6.8.1-4) unstable; urgency=medium * debian/patches/15_testsuite_print_output_on_failure.patch: Fixed patch. * debian/testsuite: Added rt_tddft_dimer_charge testcase. -- Michael Banck Mon, 21 Jan 2019 23:29:56 +0100 nwchem (6.8.1-3) unstable; urgency=medium * debian/rules (GA_COPT, ARMCI_COPT): Removed, no longer needed. * debian/testsuite: Add -e flag to csh shebang, so that it exits on failure and rearrange tests so that they are all run in one command. * debian/control (Build-Depends): Bump libglobalarrays-dev version requirement to 5.7-4. * debian/tests: Add autopkgtests. * debian/testsuite: Comment out numerically unstable or currently failing tests. -- Michael Banck Sun, 20 Jan 2019 20:58:56 +0100 nwchem (6.8.1-2) unstable; urgency=medium * debian/rules (BLAS_SIZE): Set to 4 on all architectures. Closes: #918003. * debian/rules (USE_SCALAPACK_I8): Removed. -- Michael Banck Wed, 02 Jan 2019 15:54:31 +0100 nwchem (6.8.1-1) unstable; urgency=medium * New upstream point release. * debian/patches/03_hurd-i386_define_path_max.patch: Removed global arrays patch, no longer neded. * debian/patches/06_statfs_kfreebsd.patch: Likewise. * debian/patches/07_ga_target_force_linux.patch: Likewise. * debian/patches/11_fix_armci_locks.patch: Likewise. * debian/patches/12_pythonlib_multiarch_path.patch: Removed, applied upstream. * debian/patches/20_glibc-2.28_fix.patch: Likewise. * debian/patches/02_makefile_flags.patch: Updated. * debian/patches/04_show_testsuite_diff_output.patch: Refreshed. * debian/control (Build-Depends): Added libarmci-mpi-dev and libglobalarrays-dev. * debian/watch: Updated. * debian/rules (EXTERNAL_GA_PATH): New variable, using the system libglobalarrays-dev library. -- Michael Banck Tue, 01 Jan 2019 23:36:31 +0100 nwchem (6.8+47+gitdf6c956-4) unstable; urgency=medium * debian/patches/20_glibc-2.28_fix.patch: New patch, replaces loff_t with off_t, taken from upstream commit 6f6865a8. Closes: #916048. -- Michael Banck Wed, 12 Dec 2018 14:29:18 +0100 nwchem (6.8+47+gitdf6c956-3) unstable; urgency=medium * Team upload * Use DEB_HOST_MULTIARCH instead of DEB_HOST_GNU_TYPE to fix FTBFS on i386 -- Graham Inggs Mon, 25 Jun 2018 08:38:05 +0000 nwchem (6.8+47+gitdf6c956-2) unstable; urgency=medium [ Drew Parsons ] * Remove Build-Depends: libblacs-mpi-dev, instead use versioned Build-Depends: libscalapack-mpi-dev (>= 2). BLACS is now included in SCALAPACK 2. Closes: #875268. [ Michael Banck ] * debian/rules (DEB_HOST_GNU_TYPE): New variable. * debian/rules (MPI_INCLUDE): update MPI include path with $DEB_HOST_GNU_TYPE. * debian/rules (NWCHEM_LONG_PATHS): New variable, should allow for longer paths (Closes: #722511). * debian/rules (override_dh_auto_clean): Remove src/config/{NWCHEM_CONFIG,nwchem_config.h} after dh_auto_clean ran (Closes: #875267). -- Michael Banck Sun, 24 Jun 2018 20:04:18 +0200 nwchem (6.8+47+gitdf6c956-1) unstable; urgency=medium * New upstream release. * debian/patches/02_makefile_flags.patch: Updated. * debian/patches/patches/06_statfs_kfreebsd.patch: Likewise. * debian/patches/16_deterministic_timestamp_in_ar_workaround.patch: Removed, no longer needed. * debian/patches/17_fix_implicit_conversion_to_pointer.patch: Removed, applied upstream. * debian/patches/18_upstream_patches.patch: Likewise. * debian/patches/19_disable_march_native.patch: Removed, no longer needed. * debian/watch: Updated. * debian/rules: Enable scalapack. * debian/rules (BLAS_LIB, LAPACK_LIB): Set to actual linker flags. * debian/control (Build-Depends): Removed texlive-latex-base. * debian/nwchem.doc-base: Removed file. * debian/nwchem-data.install: No longer install the PDF manual. * debian/rules (override_dh_auto_build-indep): Target removed. -- Michael Banck Tue, 01 May 2018 14:17:30 +0200 nwchem (6.6+r27746-4) unstable; urgency=medium * debian/patches/19_disable_march_native.patch: Remove -mtune=native as well (Closes: #844763). -- Michael Banck Sat, 19 Nov 2016 10:26:38 +0100 nwchem (6.6+r27746-3) unstable; urgency=medium * debian/control (Description): Move RI-MP2 method to analytical gradients section. * debian/patches/19_disable_march_native.patch: New patch, disables -march=native on amd64, by Edoardo Apra (Closes: #840186). -- Michael Banck Fri, 18 Nov 2016 12:20:28 +0100 nwchem (6.6+r27746-2) unstable; urgency=medium * debian/patches/17_fix_implicit_conversion_to_pointer.patch: New patch, includes ga-mpi.h, silencing build warnings/errors depending on compiler flags. * debian/rules: Disable scalapack on 32bit archictures for now as well. * debian/patches/18_upstream_patches.patch: New patch, contains the following upstream patches: + Cosmo_meminit.patch + Dplot_tolrho.patch + Driver_smalleig.patch + Ga_argv.patch + Raman_displ.patch + Sym_abelian.patch + Tddft_mxvec20.patch + Tools_lib64.patch + Xccvs98.patch -- Michael Banck Sun, 14 Feb 2016 13:05:15 +0100 nwchem (6.6+r27746-1) unstable; urgency=medium * New upstream release. New features include: + New AIMD ab-initio molecular dynamics module (NVT, NVE) for molecular systems with gaussian basis sets + York-Karplus approach in the COSMO solvation model + Metropolis NVT and NPT added to PSPW module + Grimme2 and Grimme3 potentials added to NWPW module + New, simple to use, implementation of the PAW method into PSPW module + Equation parser for defining collective variables in Metadynamics and TAMD * debian/patches/03_hurd-i386_define_path_max.patch: Refreshed. * debian/patches/06_statfs_kfreebsd.patch: Likewise. * debian/patches/07_ga_target_force_linux.patch: Likewise. * debian/patches/11_fix_armci_locks.patch: Likewise. * debian/patches/12_pythonlib_multiarch_path.patch: Likewise. * debian/patches/16_deterministic_timestamp_in_ar_workaround.patch: Likewise. * debian/control (Build-Depends): Added pkg-config. * debian/rules (LIBMPI): Updated for new OpenMPI, thanks to Graham Inggs. * debian/rules (override_dh_auto_clean): Remove src/util/util_module_avail.F. * debian/patches/02_makefile_flags.patch: Updated. * debian/patches/14_fix_ga_download.patch: Removed, no longer needed. -- Michael Banck Sat, 13 Feb 2016 21:56:16 +0100 nwchem (6.5+r26243-6) unstable; urgency=medium * debian/control (Build-Depends): Added libblas-dev and liblapack-dev. * debian/rules (BLAS_LIB, LAPACK_LIB): New variables. * debian/patches/02_makefile_flags.patch: Updated to no longer build the internal blas/lapack code. * debian/rules (override_dh_auto_build-arch): Run 64_to_32 target prior to build, and 32_to_64 afterwards. * debian/rules (USE_64TO32): New variable for 64bit builds. * debian/testsuite: Added tce_cc2_c2. -- Michael Banck Sat, 03 Oct 2015 19:40:42 +0200 nwchem (6.5+r26243-5) unstable; urgency=medium * debian/patches/16_deterministic_timestamp_in_ar_workaround.patch: New patch, adds additional ar options that work around issues with non-deterministic builds (Closes: #790628). * debian/rules (USE_ARUR): New variable, activates the above change. -- Michael Banck Sat, 03 Oct 2015 16:06:32 +0200 nwchem (6.5+r26243-4) unstable; urgency=medium * debian/patches/02_makefile_flags.patch: Patch updated, to remove -m64 from compiler flags on arm64 (Closes: #769525). -- Michael Banck Sun, 23 Nov 2014 17:35:50 +0100 nwchem (6.5+r26243-3) unstable; urgency=medium * debian/patches/02_makefile_flags.patch: Patch updated to remove additions to $(FOPTIMIZE) which are not applicable to the baseline amd64 architecture (Closes: #767481). * debian/patches/01_hardcode_basis-sets_location.patch: Reintroduced patch, updated (Closes: #769297). -- Michael Banck Thu, 13 Nov 2014 14:01:47 +0100 nwchem (6.5+r26243-2) unstable; urgency=medium * debian/patches/14_fix_ga_download.patch: Updated to surpress unnecessary extraction of Global Arrays tarball, which results in reversing some patches and leads to build failures. * debian/rules (LIBMPI): Use -lmpif77 on mpich architectures. -- Michael Banck Sun, 12 Oct 2014 00:20:42 +0200 nwchem (6.5+r26243-1) unstable; urgency=medium * New upstream release. New features include: + Analytical TDDFT gradients + Open and closed-shell CPHF (Raman spectra for TDDFT) + Transition densities for excited states + Analytical 2nd derivatives for Becke97 style XC functionals + Spin-component scaled (SCS) MP2/CCSD + Accurate calculation of Electron Affinities (EA) and Ionization Potentials (IP) with equation-of-motion coupled-cluster theory (IP/EA-EOMCCSD) + Temperature accelerated molecular dynamics (TAMD) + 2D surface geometry optimizations + Frozen Phonon in BAND module + Complete handling of space groups * debian/patches/03_hurd-i386_define_path_max.patch: Updated, it was modifying a no longer used version of the file, resulting in a build failure on hurd-i386. * debian/control (Priority): Set to optional. * debian/rules (LIBMPI): Added -lmpi_f77. * debian/TODO: Updated. * debian/patches/03_hurd-i386_define_path_max.patch: Updated for new GA release. * debian/patches/06_statfs_kfreebsd.patch: Likewise. * debian/patches/07_ga_target_force_linux.patch: Likewise. * debian/patches/11_fix_armci_locks.patch: Likewise. * debian/patches/12_pythonlib_multiarch_path.patch: Updated. * debian/patches/02_makefile_flags.patch: Updated. * debian/upstream: Moved to debian/upstream/metadata. * debian/patches/14_fix_ga_download.patch: New patch, avoids downloading GA tarball if present already. * debian/rules (GA_COPT, ARMCI_COPT): New variables, set CFLAGS for Global Arrays build to '-g -O2'. * debian/control (Build-Depends): Added libscalapack-mpi-dev. * debian/rules (USE_SCALAPACK, SCALAPACK): New variables on 32bit arches, enabling scalapack support. This fixes some test suite crashes during parallel diagonalization. * debian/patches/15_testsuite_print_output_on_failure.patch: New patch, prints the last 50 lines of a test output if NWChem execution fails during the test. * debian/testsuite: Update 'all' tests with current set of QM/MD tests of upstream testsuite. * debian/testsuite: Added tddftgrad_n2_uks.out, tddftgrad_ch2o, tce_eaccsd_ozone, tce_ipccsd_f2, tce_hyperpolar_ccsd_small, mp2_scs_n2, cosmo_h3co, h2o_selci, n2_ccsd, pspw_md, pspw_stress and qmmm_grad0. * debian/patches/01_hardcode_basis-sets_location.patch: Removed, no longer needed. * debian/rules (IPCCSD, EACCSD): New variable, enabling IP/EA functionality for EOMCCSD. * debian/control (Description): Updated for new features. * debian/rules (RUNTESTS): Switched to runtests.mpi.unix. * debian/patches/04_show_testsuite_diff_output.patch: Updated for new $(RUNTESTS) script. * debian/patches/15_testsuite_print_output_on_failure.patch: Likewise. -- Michael Banck Sat, 11 Oct 2014 14:41:59 +0200 nwchem (6.3+r2-3) unstable; urgency=medium * debian/rules (CCSDTLR): New variable, enables the CCSDT linear response code if `ccsdtlr' is set in DEB_BUILD_OPTIONS. * debian/rules (DEB_HOST_ARCH): New variable, seeded from dpkg-architecture. * debian/rules (GCC49_ARM_BROKEN): New variable, defined on armhf. * debian/patches/13_armhf_noopt.patch: New patch, adds -O1 to FFLAGS for the tce/mrcc submodule if GCC49_ARM_BROKEN is defined, fixing gfortran-4.9 bad assembler generation on armhf. -- Michael Banck Thu, 25 Sep 2014 10:40:25 +0200 nwchem (6.3+r2-2) unstable; urgency=medium * debian/TODO: Updated. * debian/testsuite: Removed cosmo_h3co_ecp test case as it crashes on a lot of architectures and results in a hang on powerpc. * debian/nwchem.install: Moved installation of user manual to ... * debian/nwchem-data.install: ... here. * debian/control (Build-Depends): Changed texlive to texlive-latex-base. * debian/rules (override_dh_auto_build): Split up into override_dh_auto_build-arch and override_dh_auto_build-indep, building the user manual in the latter. -- Michael Banck Sun, 21 Sep 2014 17:58:39 +0200 nwchem (6.3+r2-1) unstable; urgency=low * New upstream point release. [ Michael Banck ] * debian/upstream: Added upstream repository URL. * debian/patches/02_makefile_flags.patch: Refreshed. * debian/control (Build-Depends): Replaced gfortran-4.7 with gfortran and removed gcc-4.7 (Closes: #748007). * debian/patches/10_force_gcc-4.7.patch: Removed. * debian/patches/02_makefile_flags.patch: Added -fno-aggressive-loop-optimizations to FOPTIONS. * debian/testsuite: Update all tests with current set of tests and fix MD tests. * debian/testsuite: Update dplot quick test to dplot_dft. [ Daniel Leidert ] * debian/control (Standards-Version): Bumped to 3.9.5. -- Michael Banck Sun, 14 Sep 2014 18:29:01 +0200 nwchem (6.3+r1-1) unstable; urgency=low * New upstream release. [ Daniel Leidert ] * debian/control (Vcs-Browser, Vcs-Svn): Fixed vcs-field-not-canonical. (Build-Depends): Added autotools-dev. Added version for python dependency for dh_python2 addon. (Standards-Version): Bumped to 3.9.4. (Description): Fixed extended-description-line-too-long. * debian/rules: Run dh with autotools_dev and python2 addons. * debian/watch: Updated to catch revision releases. -- Debichem Team Sun, 04 Aug 2013 11:20:49 +0200 nwchem (6.3-3) unstable; urgency=low * debian/patches/02_makefile_flags.patch: Remove most warnings from C/Fortran flags in order to reduce the build log size. * debian/patches/10_force_gcc-4.7.patch: Adjusted. -- Michael Banck Mon, 08 Jul 2013 17:28:04 +0200 nwchem (6.3-2) unstable; urgency=low [ Michael Banck ] * debian/control (Description): Updated. * debian/patches/09_backported_6.1.1_fixes.patch: Removed, no longer needed. * debian/patches/11_fix_armci_locks.patch: New patch, defines SPINLOCK as locking strategy, fixes build failures on arm*, mips* and s390*. * debian/patches/12_pythonlib_multiarch_path.patch: New patch, adjusts the python library path to account for multiarch. * debian/patches/02_makefile_flags.patch: Do not set -m64 for 64bit targets, and harmonize C/Fortran options. Refresh patch 10_force_gcc-4.7.patch accordingly. * debian/patches/02_makefile_flags.patch: Added -lz to libraries required for linking libpython. * debian/testsuite: Added test for python interface. * debian/control (Build-Depends): Added zlib1g-dev. * debian/rules (override_dh_auto_build): Do not make version. [ Daniel Leidert ] * debian/control: Added X-Python-Version. (Build-Depends): Added python-dev. Use texlive to fix manual build. (Standards-Version): Bumped to recent 3.9.3. * debian/nwchem.1: Added. * debian/nwchem.doc-base: Ditto. * debian/nwchem.lintian-overrides: Ditto. * debian/nwchem.manpages: Ditto. * debian/nwchem-data.lintian-overrides: Ditto. * debian/rules: Added PYTHONVERSION, PYTHONHOME. Enable parallel building. (NWCHEM_MODULES): Build with python support (pnnl). * debian/patches/02_makefile_flags.patch: Adjusted. - src/config/makefile.h: Fix linker flags building with python support. -- Michael Banck Mon, 08 Jul 2013 03:11:26 +0200 nwchem (6.3-1) unstable; urgency=low * New upstream release. * Fixes anisotropic properties (Closes: #696361). * New features include: + Multi-reference coupled cluster (MRCC) approaches + Hybrid DFT calculations with short-range HF + New density-functionals including Minnesota (M08, M11) and HSE hybrid functionals + X-ray absorption spectroscopy (XAS) with TDDFT + Analytical gradients for the COSMO solvation model + Transition densities from TDDFT + DFT+U and Electron-Transfer (ET) methods for plane wave calculations + Exploitation of space group symmetry in plane wave geometry optimizations + Local density of states (LDOS) collective variable added to Metadynamics + Various new XC functionals added for plane wave calculations, including hybrid and range-corrected ones + Electric field gradients with relativistic corrections + Nudged Elastic Band optimization method + Updated basis sets and ECPs [ Daniel Leidert ] * debian/watch: Fixed. [ Andreas Tille ] * debian/upstream: References [ Michael Banck ] * debian/upstream (Name): New field. * debian/patches/02_makefile_flags.patch: Refreshed. * debian/patches/06_statfs_kfreebsd.patch: Likewise. * debian/patches/07_ga_target_force_linux.patch: Likewise. * debian/patches/05_avoid_inline_assembler.patch: Removed, no longer needed. * debian/patches/09_backported_6.1.1_fixes.patch: Likewise. * debian/control (Build-Depends): Added gfortran-4.7 and gcc-4.7. * debian/patches/10_force_gcc-4.7.patch: New patch, explicitly sets gfortran-4.7 and gcc-4.7, fixes test suite hang with gcc-4.8 (Closes: #701328, #713262). * debian/testsuite: Added tests for COSMO analytical gradients and MRCC. * debian/rules (MRCC_METHODS): New variable, required to enable MRCC methods. -- Michael Banck Thu, 04 Jul 2013 12:14:55 +0200 nwchem (6.1-6) unstable; urgency=low * debian/patches/02_makefile_flags.patch: Add GCC46 to defines (Closes: #696349). -- Michael Banck Tue, 25 Dec 2012 22:07:17 +0100 nwchem (6.1-5) unstable; urgency=low * Reverted subversion revisions 3824, 3834 and 3876. -- Michael Banck Fri, 14 Dec 2012 14:44:22 +0100 nwchem (6.1-4) unstable; urgency=low [ Michael Banck ] * debian/patches/09_backported_6.1.1_fixes.patch: New patch, backports the source code changes of the nwchem-6.1.1 bugfix release (Closes: #695540): + PW: Fixed backspace issues on file I/O that caused I/O errors. + DFT: Removed dummy and bq centers from the Grimme dispersion corrections. + DFT: Fixed a race condition in the density fitting code. + DFT: Added a check for singularities in the HCTH functionals. + DFT: Fixed a problem with the DFT grids which caused strange behaviors if the number of cores is so large that some cores do not get any grid points. + HF&DFT: Fixed rolling back to distributed memory Fock-builder if not enough memory is available to use the replicated data one. Previously the code would crash trying to use non-existing GAs. + HF&DFT: Fixed clashes between MPI and GA communication when using OpenIB which enhances the stability. + MP2&DFT: On systems with limited I/O capabilities some quantities like 2-electron integrals and DFT grids are now stored in memory rather than on disk. + CASSCF: Added ga_sync to fix race conditions that can cause the Davidson diagonalizer to fail. + CASSCF: Fixed a problem with the phase in the Lagrangian that caused problems with the gradient evaluation. + RAMAN: A number of problems with static polarizabilities were fixed. + Property: Fixed an issue with add_patch that caused unexpected results with dynamic polarizabilities. + DRDY: Removed system calls to copy files avoiding forking from NWChem processes which is relatively likely to fail due to the resources attached to such a process. + Input: Fixed some issues with GEOM LOAD that caused the selection of centers to fail in some cases. + Geometry: Dummy centers are no longer removed from a geometry so that constraints involving those centers remain valid. + Memory: All shared memory (global memory region) is now allocated at the start. [ Daniel Leidert ] * debian/control: Added X-Python-Version. (Build-Depends): Added python-dev. Use texlive to fix manual build. (Standards-Version): Bumped to recent 3.9.3. * debian/nwchem.1: Added. * debian/nwchem.doc-base: Ditto. * debian/nwchem.lintian-overrides: Ditto. * debian/nwchem.manpages: Ditto. * debian/nwchem-data.lintian-overrides: Ditto. * debian/rules: Added PYTHONVERSION, PYTHONHOME. Enable parallel building. (NWCHEM_MODULES): Build with python support (pnnl). * debian/patches/02_makefile_flags.patch: Adjusted. - src/config/makefile.h: Fix linker flags building with python support. -- Michael Banck Thu, 13 Sep 2012 14:35:37 +0200 nwchem (6.1-3) unstable; urgency=low * debian/testsuite: Removed cosmo_trichloroethene, as it takes much longer than the others tests and does not provide any obvious additional coverage compared to cosmo_h2o. * debian/control (Description): Overhauled. * debian/control (Build-Depends): Switch from texlive-latex-base to texlive-latex-recommended (Closes: #666315). -- Michael Banck Sat, 31 Mar 2012 12:04:19 +0200 nwchem (6.1-2) unstable; urgency=low * debian/patches/05_avoid_inline_assembler.patch: New patch, avoids the inlining of assembler on architectures other than i386 and amd64. * debian/patches/02_makefile_flags.patch: Updated to also set peigs/DEFS to useful values, avoids unconditional use of ifort as fortran compiler on ia64. * debian/patches/06_statfs_kfreebsd.patch: New patch, fixes header files for statfs definitions on kfreebsd-*. * debian/patches/07_ga_target_force_linux.patch: New patch, forces the Global Arrays TARGET variable to LINUX on s390*. * debian/patches/08_lapack_constants_headers.patch: New patch, fixes platform definitions so that the lapack symbols get defined. -- Michael Banck Sat, 11 Feb 2012 19:38:26 +0100 nwchem (6.1-1) unstable; urgency=low * New upstream release. [ Michael Banck ] * debian/patches/02_makefile_flags.patch: Updated. * debian/patches/02_makefile_flags.patch: Use internal blas and lapack code. * debian/patches/02_makefile_flags.patch: Define GCC4 for LINUX and LINUX64 (Closes: #632611 and LP: #791308). * debian/control (Build-Depends): Added openssh-client. * debian/rules (USE_SCALAPACK, SCALAPACK): Removed variables (Closes: #654658). * debian/rules (LIBDIR, USE_MPIF4, ARMCI_NETWORK): New variables. * debian/TODO: New file. * debian/control (Build-Depends): Removed libblas-dev, liblapack-dev and libscalapack-mpi-dev. * debian/patches/04_show_testsuite_diff_output.patch: New patch, shows the diff output for failed tests. * debian/patches/series: Adjusted. * debian/testsuite: Optionally run all tests if "all" is passed as option. * debian/rules: Run debian/testsuite with "all" if DEB_BUILD_OPTIONS contains "checkall". [ Daniel Leidert ] * debian/control: Used wrap-and-sort. Added Vcs-Svn and Vcs-Browser fields. (Priority): Moved to extra according to policy section 2.5. (Standards-Version): Bumped to 3.9.2. (Description): Fixed a typo. * debian/watch: Added. * debian/patches/03_hurd-i386_define_path_max.patch: Added. - Define MAX_PATH if not defines to fix FTBFS on hurd. * debian/patches/series: Adjusted. -- Michael Banck Thu, 09 Feb 2012 20:02:41 +0100 nwchem (6.0-2) unstable; urgency=low * debian/control (Description): Overhaul, specifying the various NWChem features. * debian/nwchem.links: Renamed to... * debian/nwchem-data.links: ... this. * debian/nwchem-data.links: Added a symlink for the pseudo-potential library. * debian/nwchem-data.dirs: New file. * debian/testsuite: Add some more tests. * debian/control (Build-Depends): Added mpi-default-dev. * debian/rules (USE_MPI, USE_MPIF, LIBMPI, MPI_LIB, MPI_INCLUDE): New variables. * debian/rules (CCSDTQ): New variable, gets set if DEB_BUILD_OPTIONS includes "ccsdtq". * debian/rules (override_dh_auto_build): Do not touch stamp file. * debian/nwchem.install: Do not ship the programmer's manual for now. * debian/rules (override_dh_auto_test): Do not abort build on testsuite failures. * debian/control (Build-Depends): Added libblas-dev, liblapack-dev, libscalapack-mpi-dev and libblacs-mpi-dev,. * debian/rules (HAS_BLAS, BLASOPT, USE_SCALAPACK, SCALAPACK, BLACS): New variables. * debian/patches/02_makefile_flags.patch: New patch, force gfortran defaults to all applicable architectures. * debian/control (Build-Depends): Added mpi-default-bin. * debian/control (nwchem/Depends): Added mpi-default-bin. * debian/rules (override_dh_clean): Remove src/tools/lib and QA/scratchdir directories as well. * debian/rules: Include /usr/share/mpi-default-dev/debian_defaults. * debian/rules (SCALAPACK, BLACS): Use $(ARCH_DEFAULT_MPI_IMPL) variable to specify library names. -- Michael Banck Wed, 28 Sep 2011 00:28:20 +0200 nwchem (6.0-1) unstable; urgency=low * Initial upload (Closes: #598728). -- Michael Banck Mon, 25 Apr 2011 10:15:12 +0200