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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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lib/ruby/transqt.rb
 
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# Handle access to Psi scf module
 
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module Psi
 
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  class TransQT
 
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    # Mixin the InputGenerator
 
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    include InputGenerator
 
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    include Executor
 
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    def initialize(task_obj)
 
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      @task = task_obj
 
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      # Set the generic command for this class
 
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      set_binary_command Psi::Commands::TRANSQT
 
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    end
 
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  end
 
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  # Add transqt ability to Task
 
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  class Task
 
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    def transqt(*args)
 
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      # convert to a hash
 
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      args_hash = args[0]
 
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      # Create a new scf object
 
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      transqt_obj = Psi::TransQT.new self
 
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      # Form the input hash and generate the input file
 
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      input_hash = { }
 
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      # Check to see if the function arguments have the reference, if so use it, otherwise use
 
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      # global setting
 
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      if args_hash == nil or args_hash.has_key?("reference") == false
 
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        input_hash["reference"] = reference
 
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      end
 
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      # Check the wavefunction
 
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      if args_hash == nil or args_hash.has_key?("wfn") == false
 
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        input_hash["wfn"] = wavefunction
 
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      end
 
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      # Are we doing a back transformation?
 
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      if args_hash != nil and args_hash.has_key?(:backtr) and args_hash[:backtr] == true
 
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        transqt_obj.set_binary_command Psi::Commands::BACKTRANSQT
 
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      end
 
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      args_hash.delete(:backtr) unless args_hash == nil
 
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      # Merge what we've done with what the user wants
 
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      input_hash = input_hash.merge(args_hash) unless args_hash == nil
 
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      # Run the scf module, sending the input file as keyboard input
 
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      puts "transqt"
 
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      transqt_obj.execute(input_hash)
 
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    end    
 
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  end
 
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end
 
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# Create some global functions
 
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# User can send additional input parameters to the function
 
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def transqt(*args)
 
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  # convert to a hash
 
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  args_hash = args[0]
 
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  Psi::global_task.transqt(args_hash)
 
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end