Index: src/Fragmentation/Automation/unittests/MPQCCommandJobUnitTest.cpp
===================================================================
--- src/Fragmentation/Automation/unittests/MPQCCommandJobUnitTest.cpp	(revision 30438f89e3a449dd812a1126279d816e4403195f)
+++ 	(revision )
@@ -1,167 +1,0 @@
-/*
- * Project: MoleCuilder
- * Description: creates and alters molecular systems
- * Copyright (C)  2012 University of Bonn. All rights reserved.
- * Please see the LICENSE file or "Copyright notice" in builder.cpp for details.
- */
-
-/*
- * MPQCCommandJobUnitTest.cpp
- *
- *  Created on: Feb 08, 2012
- *      Author: heber
- */
-
-// include config.h
-#ifdef HAVE_CONFIG_H
-#include <config.h>
-#endif
-
-#include <cppunit/CompilerOutputter.h>
-#include <cppunit/extensions/TestFactoryRegistry.h>
-#include <cppunit/ui/text/TestRunner.h>
-
-// include headers that implement a archive in simple text format
-#include <boost/archive/text_oarchive.hpp>
-#include <boost/archive/text_iarchive.hpp>
-
-#include <vector>
-
-#include "MPQCCommandJobUnitTest.hpp"
-
-#include "Jobs/MPQCCommandJob.hpp"
-
-#include "CodePatterns/Assert.hpp"
-#include "CodePatterns/Log.hpp"
-
-#ifdef HAVE_TESTRUNNER
-#include "UnitTestMain.hpp"
-#endif /*HAVE_TESTRUNNER*/
-
-/********************************************** Test classes **************************************/
-
-const std::string resultstring="\
-\n\
-  HOMO is     5   A =  -0.498625\n\
-  LUMO is     6   A =   0.251360\n\
-\n\
-  total scf energy =  -75.5133625967\n\
-\n\
-  Memory used for integral intermediates: 56628 Bytes\n\
-\n\
-    10  -0.02171957  3   A  3   A ->  6   A  6   A (+-+-)\n\
-\n\
-  RHF energy [au]:                    -75.513362596662\n\
-  MP2 correlation energy [au]:         -0.124136686358\n\
-  MP2 energy [au]:                    -75.637499283020\n\
-\n\
-  D1(MP2)                =   0.01063314\n\
-\n\
-  CPHF: iter =  7 rms(P) = 0.0000000011 eps = 0.0000000100\n\
-\n\
-  Total MP2 gradient [au]:\n\
-       1   O   0.1100072224   0.0000000000  -0.0000000000\n\
-       2   H  -0.0550036112  -0.0000000000  -0.1562140155\n\
-       3   H  -0.0550036112  -0.0000000000   0.1562140155\n\
-\n\
-  Value of the MolecularEnergy:  -75.6374992830\n\
-\n\
-";
-
-// Registers the fixture into the 'registry'
-CPPUNIT_TEST_SUITE_REGISTRATION( MPQCCommandJobTest );
-
-
-void MPQCCommandJobTest::setUp()
-{
-  // Throw assertions
-  ASSERT_DO(Assert::Throw);
-
-  setVerbosity(4);
-
-  job = new MPQCCommandJob(std::string("empty"), 1);
-}
-
-
-void MPQCCommandJobTest::tearDown()
-{
-  delete job;
-}
-
-/** UnitTest for extractString()
- */
-void MPQCCommandJobTest::extractStringTest()
-{
-  // prepare result container
-  MPQCData data;
-  data.energy = -75.637499283020;
-  std::vector<double> force;
-  std::vector< std::vector<double> > forces;
-  //  1   O   0.1100072224   0.0000000000  -0.0000000000
-  force.push_back(0.1100072224);
-  force.push_back(0.0000000000);
-  force.push_back(-0.0000000000);
-  data.forces.push_back( force );
-  //  2   H  -0.0550036112  -0.0000000000  -0.1562140155
-  force.clear();
-  force.push_back(-0.0550036112);
-  force.push_back(-0.0000000000);
-  force.push_back(-0.1562140155);
-  data.forces.push_back( force );
-  //  3   H  -0.0550036112  -0.0000000000   0.1562140155
-  force.clear();
-  force.push_back(-0.0550036112);
-  force.push_back(-0.0000000000);
-  force.push_back(0.1562140155);
-  data.forces.push_back( force );
-
-  // extract and check
-  FragmentResult::ptr result = job->extractResult(resultstring);
-  std::stringstream returnstream(result->result);
-
-  // deserialize
-  MPQCData extractedData;
-  boost::archive::text_iarchive ia(returnstream);
-  ia >> extractedData;
-
-  CPPUNIT_ASSERT( data == extractedData );
-}
-
-/** UnitTest for operator==()
- */
-void MPQCCommandJobTest::operatorTest()
-{
-  MPQCCommandJob otherJob(std::string("empty"), 1);
-
-  // ascertain equality
-  CPPUNIT_ASSERT( *job == otherJob );
-
-  // parse results
-  FragmentResult::ptr result = job->extractResult(resultstring);
-
-  // ascertain unequality as now data should differ
-  CPPUNIT_ASSERT( *job != otherJob );
-}
-
-/** UnitTest for serialization
- */
-void MPQCCommandJobTest::serializationTest()
-{
-  // parse results
-  FragmentResult::ptr result = job->extractResult(resultstring);
-
-  // serialize
-  std::stringstream outputstream;
-  boost::archive::text_oarchive oa(outputstream);
-  oa << job;
-
-  // deserialize
-  MPQCCommandJob *extractedJob;
-  std::stringstream returnstream(outputstream.str());
-  boost::archive::text_iarchive ia(returnstream);
-  ia >> extractedJob;
-
-  CPPUNIT_ASSERT( *job == *extractedJob );
-
-  delete extractedJob;
-}
Index: src/Fragmentation/Automation/unittests/MPQCCommandJobUnitTest.hpp
===================================================================
--- src/Fragmentation/Automation/unittests/MPQCCommandJobUnitTest.hpp	(revision 30438f89e3a449dd812a1126279d816e4403195f)
+++ 	(revision )
@@ -1,44 +1,0 @@
-/*
- * MPQCCommandJobUnitTest.hpp
- *
- *  Created on: Oct 23, 2011
- *      Author: heber
- */
-
-#ifndef MPQCCOMMANDJOBUNITTEST_HPP_
-#define MPQCCOMMANDJOBUNITTEST_HPP_
-
-// include config.h
-#ifdef HAVE_CONFIG_H
-#include <config.h>
-#endif
-
-#include <string>
-
-#include <cppunit/extensions/HelperMacros.h>
-
-class MPQCCommandJob;
-
-
-/********************************************** Test classes **************************************/
-
-class MPQCCommandJobTest : public CppUnit::TestFixture
-{
-    CPPUNIT_TEST_SUITE( MPQCCommandJobTest) ;
-    CPPUNIT_TEST ( extractStringTest );
-    CPPUNIT_TEST ( operatorTest );
-    CPPUNIT_TEST ( serializationTest );
-    CPPUNIT_TEST_SUITE_END();
-
-public:
-      void setUp();
-      void tearDown();
-      void extractStringTest();
-      void operatorTest();
-      void serializationTest();
-
-private:
-      MPQCCommandJob *job;
-};
-
-#endif /* MPQCCOMMANDJOBUNITTEST_HPP_ */
Index: src/Fragmentation/Automation/unittests/MPQCDataUnitTest.cpp
===================================================================
--- src/Fragmentation/Automation/unittests/MPQCDataUnitTest.cpp	(revision 30438f89e3a449dd812a1126279d816e4403195f)
+++ 	(revision )
@@ -1,140 +1,0 @@
-/*
- * Project: MoleCuilder
- * Description: creates and alters molecular systems
- * Copyright (C)  2012 University of Bonn. All rights reserved.
- * Please see the LICENSE file or "Copyright notice" in builder.cpp for details.
- */
-
-/*
- * MPQCDataUnitTest.cpp
- *
- *  Created on: Feb 09, 2012
- *      Author: heber
- */
-
-// include config.h
-#ifdef HAVE_CONFIG_H
-#include <config.h>
-#endif
-
-#include <cppunit/CompilerOutputter.h>
-#include <cppunit/extensions/TestFactoryRegistry.h>
-#include <cppunit/ui/text/TestRunner.h>
-
-// include headers that implement a archive in simple text format
-#include <boost/archive/text_oarchive.hpp>
-#include <boost/archive/text_iarchive.hpp>
-
-#include <limits>
-#include <vector>
-
-#include "MPQCDataUnitTest.hpp"
-
-#include "Jobs/MPQCCommandJob_MPQCData.hpp"
-
-#include "CodePatterns/Assert.hpp"
-
-#ifdef HAVE_TESTRUNNER
-#include "UnitTestMain.hpp"
-#endif /*HAVE_TESTRUNNER*/
-
-/********************************************** Test classes **************************************/
-
-// Registers the fixture into the 'registry'
-CPPUNIT_TEST_SUITE_REGISTRATION( MPQCDataTest );
-
-
-void MPQCDataTest::setUp()
-{
-  // Throw assertions
-  ASSERT_DO(Assert::Throw);
-
-  data = new MPQCData;
-
-  data->energy = -37.3479855;
-  std::vector<double> force;
-  std::vector< std::vector<double> > forces;
-  force.push_back(-2.35);
-  force.push_back(-0.54);
-  force.push_back(0.345);
-  data->forces.push_back(force);
-  force.clear();
-  force.push_back(-2.35);
-  force.push_back(-0.54);
-  force.push_back(0.345);
-  data->forces.push_back( force );
-
-  CPPUNIT_ASSERT_EQUAL( (size_t)2, data->forces.size() );
-}
-
-
-void MPQCDataTest::tearDown()
-{
-  delete data;
-}
-
-/** UnitTest for operator==()
- */
-void MPQCDataTest::operatorTest()
-{
-  MPQCData otherData;
-
-  // ascertain unequality
-  CPPUNIT_ASSERT( !(*data == otherData) );
-  CPPUNIT_ASSERT( *data != otherData );
-
-  // construct closer and closer pendant
-  otherData.energy = -37.3479855;
-  CPPUNIT_ASSERT( *data != otherData );
-  std::vector<double> force;
-  std::vector< std::vector<double> > forces;
-  force.push_back(-2.35);
-  force.push_back(-0.54);
-  force.push_back(0.345);
-  otherData.forces.push_back(force);
-  CPPUNIT_ASSERT( *data != otherData );
-  force.clear();
-  force.push_back(-2.35);
-  force.push_back(-0.54);
-  force.push_back(0.345);
-  otherData.forces.push_back( force );
-  CPPUNIT_ASSERT( *data == otherData );
-
-  // change energy
-  otherData.energy = -4;
-  CPPUNIT_ASSERT( *data != otherData );
-  otherData.energy = -37.3479855;
-  CPPUNIT_ASSERT( *data == otherData );
-
-  // change force component
-  otherData.forces[0][2] = -4;
-  CPPUNIT_ASSERT( *data != otherData );
-  otherData.forces[0][2] = 0.345;
-  CPPUNIT_ASSERT( *data == otherData );
-
-  // check sensibility
-  otherData.energy -= 1e-1*std::numeric_limits<double>::epsilon();
-  CPPUNIT_ASSERT( *data == otherData );
-  otherData.forces[1][0] -= 1e-1*std::numeric_limits<double>::epsilon();
-  CPPUNIT_ASSERT( *data == otherData );
-}
-
-/** UnitTest for serialization
- */
-void MPQCDataTest::serializationTest()
-{
-  // serialize
-  std::stringstream outputstream;
-  boost::archive::text_oarchive oa(outputstream);
-  oa << data;
-
-  // deserialize
-  MPQCData *extractedData;
-  std::stringstream returnstream(outputstream.str());
-  boost::archive::text_iarchive ia(returnstream);
-  ia >> extractedData;
-
-  CPPUNIT_ASSERT( *data == *extractedData );
-
-  delete extractedData;
-}
Index: src/Fragmentation/Automation/unittests/MPQCDataUnitTest.hpp
===================================================================
--- src/Fragmentation/Automation/unittests/MPQCDataUnitTest.hpp	(revision 30438f89e3a449dd812a1126279d816e4403195f)
+++ 	(revision )
@@ -1,42 +1,0 @@
-/*
- * MPQCDataUnitTest.hpp
- *
- *  Created on: Feb 9, 2012
- *      Author: heber
- */
-
-#ifndef MPQCDATAUNITTEST_HPP_
-#define MPQCDATAUNITTEST_HPP_
-
-// include config.h
-#ifdef HAVE_CONFIG_H
-#include <config.h>
-#endif
-
-#include <string>
-
-#include <cppunit/extensions/HelperMacros.h>
-
-class MPQCData;
-
-
-/********************************************** Test classes **************************************/
-
-class MPQCDataTest : public CppUnit::TestFixture
-{
-    CPPUNIT_TEST_SUITE( MPQCDataTest) ;
-    CPPUNIT_TEST ( operatorTest );
-    CPPUNIT_TEST ( serializationTest );
-    CPPUNIT_TEST_SUITE_END();
-
-public:
-      void setUp();
-      void tearDown();
-      void operatorTest();
-      void serializationTest();
-
-private:
-      MPQCData *data;
-};
-
-#endif /* MPQCDATAUNITTEST_HPP_ */
Index: src/Fragmentation/Automation/unittests/Makefile.am
===================================================================
--- src/Fragmentation/Automation/unittests/Makefile.am	(revision 30438f89e3a449dd812a1126279d816e4403195f)
+++ src/Fragmentation/Automation/unittests/Makefile.am	(revision 9dcce34bb40a82c811dead7c3f0fad21f1fffb01)
@@ -6,6 +6,4 @@
   unittests/FragmentResultUnitTest.cpp \
   unittests/FragmentQueueUnitTest.cpp \
-  unittests/MPQCCommandJobUnitTest.cpp \
-  unittests/MPQCDataUnitTest.cpp \
   unittests/OperationQueueUnitTest.cpp \
   unittests/SystemCommandJobUnitTest.cpp \
@@ -17,6 +15,4 @@
   unittests/FragmentResultUnitTest.hpp \
   unittests/FragmentQueueUnitTest.hpp \
-  unittests/MPQCCommandJobUnitTest.hpp \
-  unittests/MPQCDataUnitTest.hpp \
   unittests/OperationQueueUnitTest.hpp \
   unittests/SystemCommandJobUnitTest.hpp \
@@ -28,6 +24,4 @@
   FragmentResultUnitTest \
   FragmentQueueUnitTest \
-  MPQCCommandJobUnitTest \
-  MPQCDataUnitTest \
   OperationQueueUnitTest \
   SystemCommandJobUnitTest \
@@ -86,26 +80,4 @@
   unittests/FragmentResultUnitTest.hpp
 FragmentResultUnitTest_LDADD = \
-  libMolecuilderFragmentJobs.la \
-  $(BOOST_SERIALIZATION_LDFLAGS) $(BOOST_SERIALIZATION_LIBS) \
-  $(BOOST_SYSTEM_LDFLAGS) $(BOOST_SYSTEM_LIBS) \
-  ${CodePatterns_LIBS}
-
-MPQCCommandJobUnitTest_LDFLAGS = ${CodePatterns_LIBS} $(CPPUNIT_LIBS) -ldl
-MPQCCommandJobUnitTest_CPPFLAGS = ${BOOST_CPPFLAGS} $(CPPUNIT_CFLAGS) ${CodePatterns_CFLAGS}
-MPQCCommandJobUnitTest_SOURCES = $(top_srcdir)/src/unittests/UnitTestMain.cpp \
-  unittests/MPQCCommandJobUnitTest.cpp \
-  unittests/MPQCCommandJobUnitTest.hpp
-MPQCCommandJobUnitTest_LDADD = \
-  libMolecuilderFragmentJobs.la \
-  $(BOOST_SERIALIZATION_LDFLAGS) $(BOOST_SERIALIZATION_LIBS) \
-  $(BOOST_SYSTEM_LDFLAGS) $(BOOST_SYSTEM_LIBS) \
-  ${CodePatterns_LIBS}
-
-MPQCDataUnitTest_LDFLAGS = ${CodePatterns_LIBS} $(CPPUNIT_LIBS) -ldl
-MPQCDataUnitTest_CPPFLAGS = ${BOOST_CPPFLAGS} $(CPPUNIT_CFLAGS) ${CodePatterns_CFLAGS}
-MPQCDataUnitTest_SOURCES = $(top_srcdir)/src/unittests/UnitTestMain.cpp \
-  unittests/MPQCDataUnitTest.cpp \
-  unittests/MPQCDataUnitTest.hpp
-MPQCDataUnitTest_LDADD = \
   libMolecuilderFragmentJobs.la \
   $(BOOST_SERIALIZATION_LDFLAGS) $(BOOST_SERIALIZATION_LIBS) \
