[ 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.