nwchem (7.2.3-8) unstable; urgency=medium
* rebuild against libglobalarrays-dev 5.9.1
* Standards-Version: 4.7.2
-- Drew Parsons <dparsons@debian.org> Fri, 18 Apr 2025 20:49:20 +0200
nwchem (7.2.3-7) unstable; urgency=medium
* skip mpich tests on s390x (all tests currently fail).
Closes: #1088664.
-- Drew Parsons <dparsons@debian.org> Mon, 30 Dec 2024 14:08:58 +0100
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 <dparsons@debian.org> 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 <dparsons@debian.org> 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 <dparsons@debian.org> 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 <dparsons@debian.org> 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 <dparsons@debian.org> 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 <dparsons@debian.org> 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 <dparsons@debian.org> 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 <dparsons@debian.org> 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 <dparsons@debian.org> 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 <dparsons@debian.org> 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 <dparsons@debian.org> 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 <dparsons@debian.org> 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 <dparsons@debian.org> 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 <dparsons@debian.org> 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 <dparsons@debian.org> 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 <dparsons@debian.org> 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 <dparsons@debian.org> Fri, 04 Mar 2022 01:38:54 +0100
nwchem (7.0.2-1) unstable; urgency=medium
* New upstream minor release.
-- Michael Banck <mbanck@debian.org> 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 <mbanck@debian.org> 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 <mbanck@debian.org> 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 <mbanck@debian.org> 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 <tille@debian.org> 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 <mbanck@debian.org> 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 <mbanck@debian.org> 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 <mbanck@debian.org> 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 <mbanck@debian.org> 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 <mbanck@debian.org> 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 <ginggs@debian.org> 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 <mbanck@debian.org> 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 <mbanck@debian.org> 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 <mbanck@debian.org> 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 <mbanck@debian.org> 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 <mbanck@debian.org> 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 <mbanck@debian.org> 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 <mbanck@debian.org> 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 <mbanck@debian.org> 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 <mbanck@debian.org> 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 <mbanck@debian.org> 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 <mbanck@debian.org> 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 <mbanck@debian.org> 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 <mbanck@debian.org> 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 <mbanck@debian.org> 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 <mbanck@debian.org> 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 <debichem-devel@lists.alioth.debian.org> 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 <mbanck@debian.org> 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 <mbanck@debian.org> 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 <mbanck@debian.org> 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 <mbanck@debian.org> Tue, 25 Dec 2012 22:07:17 +0100
nwchem (6.1-5) unstable; urgency=low
* Reverted subversion revisions 3824, 3834 and 3876.
-- Michael Banck <mbanck@debian.org> 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 <mbanck@debian.org> 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 <mbanck@debian.org> 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 <mbanck@debian.org> 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 <mbanck@debian.org> 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 <mbanck@debian.org> Wed, 28 Sep 2011 00:28:20 +0200
nwchem (6.0-1) unstable; urgency=low
* Initial upload (Closes: #598728).
-- Michael Banck <mbanck@debian.org> Mon, 25 Apr 2011 10:15:12 +0200