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  • Committer: Bazaar Package Importer
  • Author(s): Michael Banck, Michael Banck, Daniel Leidert
  • Date: 2009-02-23 00:12:02 UTC
  • mfrom: (1.1.2 upstream)
  • Revision ID: james.westby@ubuntu.com-20090223001202-rutldoy3dimfpesc
Tags: 3.4.0-1
* New upstream release.

[ Michael Banck ]
* debian/patches/01_DESTDIR.dpatch: Refreshed.
* debian/patches/02_FHS.dpatch: Removed, applied upstream.
* debian/patches/03_debian_docdir: Likewise.
* debian/patches/04_man.dpatch: Likewise.
* debian/patches/06_466828_fix_gcc_43_ftbfs.dpatch: Likewise.
* debian/patches/07_464867_move_executables: Fixed and refreshed.
* debian/patches/00list: Adjusted.
* debian/control: Improved description.
* debian/patches-held: Removed.
* debian/rules (install/psi3): Do not ship the ruby bindings for now.

[ Daniel Leidert ]
* debian/rules: Fix txtdir via DEB_MAKE_INSTALL_TARGET.
* debian/patches/01_DESTDIR.dpatch: Refreshed.

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Lines of Context:
lib/ruby/testcases.rb
 
1
# Make sure color.rb is included
 
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require 'color'
 
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PSITEST_ETOL = 10e-8;           # Default test criterion for energies
 
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PSITEST_ENUCTOL = 10e-10;       # Check nuclear repulsion energy tighter than other energies
 
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def test_scf_energy(expected)
 
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  retcode = 0
 
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  # Make sure SCF is in the checkpoint
 
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  if Psi::Chkpt::exist?("SCF energy")
 
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    if (Psi::Chkpt::escf - expected).abs < PSITEST_ETOL
 
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      puts "SCF final energy:          " + green("PASSED")
 
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    else
 
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      puts "SCF final energy:          " + red("FAILED")
 
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      puts "Obtained: #{Psi::Chkpt::escf}"
 
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      puts "Expected: #{expected}"
 
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      retcode = 1
 
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    end
 
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  else
 
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    puts red("Error: ") + "SCF energy not found in checkpoint."
 
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    retcode = 1
 
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  end
 
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  return retcode
 
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end
 
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def test_ccsd_energy(expected)
 
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  retcode = 0
 
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  # Make sure CCSD is in the checkpoint
 
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  if Psi::Chkpt::exist?("CCSD Energy")
 
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    if (Psi::Chkpt::eccsd - expected).abs < PSITEST_ETOL
 
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      puts "CCSD final energy:         " + green("PASSED")
 
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    else
 
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      puts "CCSD final energy:         " + red("FAILED")
 
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      puts "Obtained: #{Psi::Chkpt::eccsd}"
 
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      puts "Expected: #{expected}"
 
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      retcode = 1
 
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    end
 
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  else
 
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    puts red("Error: ") + "CCSD energy not found in checkpoint."
 
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    retcode = 1
 
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  end
 
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  return retcode
 
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end
 
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def test_t_energy(expected)
 
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  retcode = 0
 
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  # Make sure (T) is in the checkpoint
 
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  if Psi::Chkpt::exist?("(T) Energy")
 
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    if (Psi::Chkpt::e_t - expected).abs < PSITEST_ETOL
 
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      puts "(T) final energy:          " + green("PASSED")
 
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    else
 
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      puts "(T) final energy:          " + red("FAILED")
 
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      puts "Obtained: #{Psi::Chkpt::e_t}"
 
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      puts "Expected: #{expected}"
 
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      retcode = 1
 
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    end
 
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  else
 
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    puts red("Error: ") + "(T) energy not found in checkpoint."
 
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    retcode = 1
 
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  end
 
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  return retcode
 
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end
 
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def test_nuclear_repulsion(expected)
 
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  retcode = 0
 
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  # Make sure it is found in the checkpoint
 
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  if Psi::Chkpt::exist?("Nuclear rep. energy")
 
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    if (Psi::Chkpt::enuc - expected).abs < PSITEST_ENUCTOL
 
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      puts "Nuclear repulsion energy:  " + green("PASSED")
 
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    else
 
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      puts "Nuclear repulsion energy:  " + red("FAILED")
 
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      puts "Obtained: #{Psi::Chkpt::enuc}"
 
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      puts "Expected: #{expected}"
 
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      retcode = 1
 
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    end
 
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  else
 
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    puts red("Error:") + "Nuclear repulsion energy not found in checkpoint."
 
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    retcode = 1
 
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  end
 
87
  
 
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  return retcode
 
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end
 
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def test_total_energy(expected)
 
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  retcode = 0
 
93
  
 
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  # Make sure it is found in the checkpoint
 
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  if Psi::Chkpt::exist?("Total energy")
 
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    if (Psi::Chkpt::etot - expected).abs < PSITEST_ETOL
 
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      puts "Total energy:              " + green("PASSED")
 
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    else
 
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      puts "Total energy:              " + red("FAILED")
 
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      puts "Obtained: #{Psi::Chkpt::etot}"
 
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      puts "Expected: #{expected}"
 
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      retcode = 1
 
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    end
 
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  else
 
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    puts red("Error:") + "Total energy not found in checkpoint."
 
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    retcode = 1
 
107
  end
 
108
  
 
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  return retcode
 
110
end