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
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.
Date: 2016-02-14 16:24:29.675105+00:00
Signed-By: Graham Inggs <gra...@nerve.org.za>
https://launchpad.net/ubuntu/+source/nwchem/6.6+r27746-2
Sorry, changesfile not available.
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