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  • Committer: Package Import Robot
  • Author(s): Michael Banck, Michael Banck, Daniel Leidert
  • Date: 2012-02-09 20:02:41 UTC
  • mfrom: (1.1.1)
  • Revision ID: package-import@ubuntu.com-20120209200241-jgk03qfsphal4ug2
Tags: 6.1-1
http://bugs.debian.org/632611
https://launchpad.net/bugs/791308
* 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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Lines of Context:
QA/tests/tpssh/input.nw
1
 
title "Test TPSSH"
2
 
 
3
 
start tpssh
4
 
 
5
 
geometry
6
 
  H     -1.62522691     0.82336660    -0.41716581
7
 
  N     -1.18023841    -0.07061179    -0.42251903
8
 
  C      0.19940157     0.03911263    -0.37821942
9
 
  H      0.77252807    -0.11338046    -1.30706692
10
 
  F      0.87977314    -0.05004215     0.77235361
11
 
end
12
 
 
13
 
basis cartesian
14
 
  C library 6-31g*
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  N library 6-31g*
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  F library 6-31g*
17
 
  H library 6-31g
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end
19
 
 
20
 
dft
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 xc xctpssh
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 grid xfine
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 vectors atomic
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end
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task dft
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dft
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  mult 1
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  odft
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  xc xctpssh
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  grid xfine
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  vectors atomic
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end
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task dft
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dft
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  mult 3
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  odft
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  xc xctpssh
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  grid xfine
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  vectors atomic
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end
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task dft