lp:ubuntu/trusty-proposed/nwchem
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- 13. By Debichem Team <email address hidden>
-
* 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. - 12. By Michael Banck
-
* 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. - 11. By Michael Banck
-
[ 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. - 10. By Michael Banck
-
* 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. - 7. By Michael Banck
-
[ 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. - 6. By Michael Banck
-
* debian/testsuite: Removed cosmo_trichloro
ethene, 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-recommend ed (Closes: #666315). - 5. By Michael Banck
-
* 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. - 4. By Michael Banck
-
* 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.
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