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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/propene/propene.nw
 
1
Title "propene"
 
2
 
 
3
Start propene
 
4
 
 
5
echo
 
6
 
 
7
charge 0
 
8
 
 
9
geometry autosym units angstrom
 
10
C               -0.1998636816   -0.9014949094   -0.8468322918
 
11
C                0.2748441185   -0.1370447712    0.3697110249
 
12
C               -0.0152434869    1.1410344513    0.6338451718
 
13
H                0.1679090723   -1.932882823    -0.8417404909
 
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H                0.147479416    -0.432351926    -1.7763027936
 
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H               -1.2957105741   -0.9426028613   -0.8925237702
 
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H                0.9006745599   -0.6838689089    1.0760236483
 
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H               -0.635213312     1.7398035655   -0.032908792
 
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H                0.3564391379    1.6369343297    1.5271087692
 
19
end
 
20
 
 
21
 
 
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basis "ao basis"  print
 
23
  H library "6-31+G*"
 
24
  C library "6-31+G*"
 
25
END
 
26
 
 
27
dft
 
28
  mult 1
 
29
  xc b3lyp
 
30
  grid ssf euler lebedev 75 11
 
31
end
 
32
 
 
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task dft