lp:ubuntu/utopic/cp2k
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Branch information
- Owner:
- Ubuntu branches
- Status:
- Mature
Recent revisions
- 11. By Michael Banck
-
debian/
patches/ basis_set_ error_631+ +Gxx.patch: New patch, fixes the
parameters of the 6-31++G*basis set, which was missing the diffuse
function, thus making it identical to the 6-31G*/6-31G*basis sets.
Patch is taken from upstream revision 12850 (Closes: #705746). - 10. By Michael Banck
-
debian/
patches/ dftb_atom_ input_dependenc e.patch: Fix dependence on heavy
atom sequence in DFTB calculations, taken from upstream revision 12753
(Closes: #702801). - 9. By Michael Banck
-
* debian/rules (FFTW3_ALIGN): New variable, set to '-D__FFTW3_
UNALIGNED' on
i386.
* debian/patches/ makeflags. patch: Include $(FFTW3_ALIGN) environment
variable in $(DFLAGS).
* debian/patches/ fftw3_unaligned .patch: New patch, unconditionally adds the
FFTW_UNALIGNED flag to the FFTW3 plan if __FFTW3_UNALIGNED is defined,
thanks to Julian Taylor (Closes: #686874).
* debian/control (Description): Added Metadynamics to capabilities. - 8. By Michael Banck
-
[ Michael Banck ]
* debian/control (Description): Overhauled.
* debian/upstream: New file.
* debian/cp2k-data. install: Added tests/QS/dftd3.dat for the DFT-D3 pair
potentials and tests/QS/t_c_g.dat for the truncated gamma function
parameters.
* debian/cp2k-data. install: Added tests/QS/BASIS_ADMM for the
density-fitting basis sets.[ Andreas Tille ]
* debian/upstream: Enhanced citation information.[ Daniel Leidert ]
* debian/watch: Added. - 7. By Michael Banck
-
* debian/rules (override_
dh_auto_ test): Reactivate test suite again. Link
to the testresults orig-tarball compontent for comparison and run some
representative regression test suite directories.
* debian/rules (override_dh_auto_ test): Only run testsuite if
DEB_BUILD_OPTIONS does not contain `nocheck', as per policy.
* debian/README. source: New file.
* debian/rules (override_dh_auto_ build, override_ dh_auto_ clean): Build html
input file documentation from xml output and remove html and xml files on
clean.
* debian/control (Build-Depends): Added libsaxonb-java and
default-jre-headless.
* debian/cp2k.install: Install generated input file documentation rather
than the rest of the documentation.
* debian/rules (OMPI_MCA_plm_rsh_ agent): New variable, makes built
executable run successfully in a chroot.
* debian/patches/ testsuite_ output. patch: New patch, echoes the name of reach
test in order to produce some output and avoid timeouts. - 6. By Michael Banck
-
* debian/
patches/ makeflags. patch: Use -lmpif90 -lmpif77 which also work with
mpich, instead of the -lmpi_f90 -lmpi_f77 variants.
* debian/rules (PLATFORM): Hardcode to Linux for now. - 5. By Michael Banck
-
* debian/
patches/ makeflags. patch: Updated, so that $(CPPFLAGS) includes
$(DLFAGS), making the fftw3 library getting actually used.
* debian/control (Build-Depends): Added libint-dev.
* debian/patches/ makeflags. patch: Updated for libint.
* debian/cp2k.examples: Added He-ri.inp as an examples using libint.
* debian/patches/ makeflags. patch: Added to -ffree- line-length- none to
$(FCFLAGS), thanks to Aaron M. Ucko (Closes: #660176).
* debian/rules: include /usr/share/mpi-default- dev/debian_ defaults.
* debian/rules (LIB_SCALAPACK): New variable, exporting the the scalapack
library according to $(ARCH_DEFAULT_ MPI_IMPL) .
* debian/patches/ makeflags. patch: Added $(LIB_SCALAPACK) to parallel $(LIBS)
variable.
* debian/rules (LIB_BLACS): New variable, exporting the the blacs library
according to $(ARCH_DEFAULT_ MPI_IMPL) .
* debian/patches/ makeflags. patch: Added $(LIB_BLACS) to parallel $(LIBS)
variable. - 4. By Michael Banck
-
* New upstream release.
* debian/patches/ fortran_ continuing_ lines.patch: Refreshed.
* Acknowledge NMU.
* debian/control (Homepage): Updated.
* debian/control (Vcs-Browser, Vcs-Svn): Fixed.
* debian/copyright: Updated download location.
* debian/patches/ reset_cppflags_ makdepf90. patch: Refreshed.
* debian/patches/ makeflags. patch: Removed -march=native from FCFLAGS.
* debian/rules (override_dh_auto_ clean): Generate platform-specific symlink
for distclean as well (Closes: #641242).
* debian/rules (override_dh_auto_ test): Disable test suite for now, as no
output verification is done.
* debian/docs: Renamed to ...
* debian/cp2k.docs: ... this.
* debian/install: Renamed to ...
* debian/cp2k.install: ... this.
* debian/control (cp2k-data): New package, containing the basis sets,
pseudopotentials and force-field parameters.
* debian/cp2k-data. install: New file.
* debian/cp2k-data. dirs: New file.
* debian/cp2k.links: New file.
* debian/patches/ data_files_ standard_ location. patch: New patch, adds support
for looking up data files in /usr/share/cp2k if they are not found in the
location specified in the input file.
* debian/rules (override_dh_auto_ clean): Remove regression test outputs as
well.
* debian/cp2k-data. links: New file, linking GTH_POTENTIALS to the default
POTENTIAL file name.
* debian/cp2k.examples: New file. - 3. By Aron Xu
-
* Non-maintainer upload.
* Build-Depend on flex and bison, to fix FTBFS (Closes: #641242) - 2. By Michael Banck
-
* debian/copyright: Clarify that recurse.f90 is under a BSDish license
* debian/rules (clean): Run dh_clean as well.
* debian/rules: Rename clean target to override_dh_auto_ clean and remove
dh_clean from it again.
* debian/rules: Rename build target to override_dh_auto_ build.
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