Changelog
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:
+ 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 <email address hidden> Thu, 13 Sep 2012 14:35:37 +0200
