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Hash: SHA1
Format: 1.8
Date: Sat, 11 Oct 2014 14:41:59 +0200
Source: nwchem
Binary: nwchem nwchem-data
Architecture: source amd64 all
Version: 6.5+r26243-1
Distribution: unstable
Urgency: medium
Maintainer: Debichem Team <debichem-devel@lists.alioth.debian.org>
Changed-By: Michael Banck <mbanck@debian.org>
Description:
nwchem - High-performance computational chemistry software
nwchem-data - High-performance computational chemistry software (data files)
Changes:
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.
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