Changeset 41d023


Ignore:
Timestamp:
Oct 31, 2011, 11:16:17 AM (13 years ago)
Author:
Frederik Heber <heber@…>
Branches:
Action_Thermostats, Add_AtomRandomPerturbation, Add_FitFragmentPartialChargesAction, Add_RotateAroundBondAction, Add_SelectAtomByNameAction, Added_ParseSaveFragmentResults, AddingActions_SaveParseParticleParameters, Adding_Graph_to_ChangeBondActions, Adding_MD_integration_tests, Adding_ParticleName_to_Atom, Adding_StructOpt_integration_tests, AtomFragments, Automaking_mpqc_open, AutomationFragmentation_failures, Candidate_v1.5.4, Candidate_v1.6.0, Candidate_v1.6.1, ChangeBugEmailaddress, ChangingTestPorts, ChemicalSpaceEvaluator, CombiningParticlePotentialParsing, Combining_Subpackages, Debian_Package_split, Debian_package_split_molecuildergui_only, Disabling_MemDebug, Docu_Python_wait, EmpiricalPotential_contain_HomologyGraph, EmpiricalPotential_contain_HomologyGraph_documentation, Enable_parallel_make_install, Enhance_userguide, Enhanced_StructuralOptimization, Enhanced_StructuralOptimization_continued, Example_ManyWaysToTranslateAtom, Exclude_Hydrogens_annealWithBondGraph, FitPartialCharges_GlobalError, Fix_BoundInBox_CenterInBox_MoleculeActions, Fix_ChargeSampling_PBC, Fix_ChronosMutex, Fix_FitPartialCharges, Fix_FitPotential_needs_atomicnumbers, Fix_ForceAnnealing, Fix_IndependentFragmentGrids, Fix_ParseParticles, Fix_ParseParticles_split_forward_backward_Actions, Fix_PopActions, Fix_QtFragmentList_sorted_selection, Fix_Restrictedkeyset_FragmentMolecule, Fix_StatusMsg, Fix_StepWorldTime_single_argument, Fix_Verbose_Codepatterns, Fix_fitting_potentials, Fixes, ForceAnnealing_goodresults, ForceAnnealing_oldresults, ForceAnnealing_tocheck, ForceAnnealing_with_BondGraph, ForceAnnealing_with_BondGraph_continued, ForceAnnealing_with_BondGraph_continued_betteresults, ForceAnnealing_with_BondGraph_contraction-expansion, FragmentAction_writes_AtomFragments, FragmentMolecule_checks_bonddegrees, GeometryObjects, Gui_Fixes, Gui_displays_atomic_force_velocity, ImplicitCharges, IndependentFragmentGrids, IndependentFragmentGrids_IndividualZeroInstances, IndependentFragmentGrids_IntegrationTest, IndependentFragmentGrids_Sole_NN_Calculation, JobMarket_RobustOnKillsSegFaults, JobMarket_StableWorkerPool, JobMarket_unresolvable_hostname_fix, MoreRobust_FragmentAutomation, ODR_violation_mpqc_open, PartialCharges_OrthogonalSummation, PdbParser_setsAtomName, PythonUI_with_named_parameters, QtGui_reactivate_TimeChanged_changes, Recreated_GuiChecks, Rewrite_FitPartialCharges, RotateToPrincipalAxisSystem_UndoRedo, SaturateAtoms_findBestMatching, SaturateAtoms_singleDegree, StoppableMakroAction, Subpackage_CodePatterns, Subpackage_JobMarket, Subpackage_LinearAlgebra, Subpackage_levmar, Subpackage_mpqc_open, Subpackage_vmg, Switchable_LogView, ThirdParty_MPQC_rebuilt_buildsystem, TrajectoryDependenant_MaxOrder, TremoloParser_IncreasedPrecision, TremoloParser_MultipleTimesteps, TremoloParser_setsAtomName, Ubuntu_1604_changes, stable
Children:
e5ece4
Parents:
07a47e
git-author:
Frederik Heber <heber@…> (10/26/11 16:22:33)
git-committer:
Frederik Heber <heber@…> (10/31/11 11:16:17)
Message:

Renamed SetMpqcParametersAction to SetParserParametersAction and generalized.

  • now we may set the parameters of basically any parser, so far it's probably just mpqc and pis3.
  • changed operator<<(FormatParser_Parameters): no output when value is empty string.
  • changed operator>>(FormatParser_Parameters): Asserts were not really making sure that value_iter and param_iter were readible.
  • Added regression test on setting psi3 parameters (wfn).
Files:
3 added
1 deleted
4 edited
9 moved

Legend:

Unmodified
Added
Removed

  • src/Actions/Makefile.am

    r07a47e r41d023  
    229229PARSERACTIONSOURCE = \
    230230  Actions/ParserAction/ParseTremoloPotentialsAction.cpp \
    231   Actions/ParserAction/SetMpqcParametersAction.cpp \
     231  Actions/ParserAction/SetParserParametersAction.cpp \
    232232  Actions/ParserAction/SetOutputFormatsAction.cpp \
    233233  Actions/ParserAction/SetTremoloAtomdataAction.cpp
    234234PARSERACTIONHEADER = \
    235235  Actions/ParserAction/ParseTremoloPotentialsAction.hpp \
    236   Actions/ParserAction/SetMpqcParametersAction.hpp \
     236  Actions/ParserAction/SetParserParametersAction.hpp \
    237237  Actions/ParserAction/SetOutputFormatsAction.hpp \
    238238  Actions/ParserAction/SetTremoloAtomdataAction.hpp
    239239PARSERACTIONDEFS = \
    240240  Actions/ParserAction/ParseTremoloPotentialsAction.def \
    241   Actions/ParserAction/SetMpqcParametersAction.def \
     241  Actions/ParserAction/SetParserParametersAction.def \
    242242  Actions/ParserAction/SetOutputFormatsAction.def \
    243243  Actions/ParserAction/SetTremoloAtomdataAction.def

  • src/Actions/ParserAction/SetParserParametersAction.def

    r07a47e r41d023  
    11/*
    2  * SetMpqcParametersAction.def
     2 * SetParserParametersAction.def
    33 *
    44 *  Created on: Aug 26, 2010
    … …  
    1212// ValueStorage by the token "Z" -> first column: int, Z, "Z"
    1313// "undefine" if no parameters are required, use (NODEFAULT) for each (undefined) default value
    14 #define paramtypes (std::string)
    15 #define paramtokens ("set-mpqc-parameters")
    16 #define paramdescriptions ("parameter (key = value;) assignment for MPQC")
    17 #undef paramdefaults
    18 #define paramreferences (newparams)
     14#define paramtypes (std::string)(std::string)
     15#define paramtokens ("set-parser-parameters")("parser-parameters")
     16#define paramdescriptions ("name of the parser to change")("parameter (key = value;)")
     17#define paramdefaults (NODEFAULT)(NODEFAULT)
     18#define paramreferences (parsername)(newparams)
    1919
    2020#define statetypes (std::string)
    … …  
    2525#define MENUNAME "parser"
    2626#define MENUPOSITION 11
    27 #define ACTIONNAME SetMpqcParameters
    28 #define TOKEN "set-mpqc-parameters"
     27#define ACTIONNAME SetParserParameters
     28#define TOKEN "set-parser-parameters"
    2929
    3030
    3131// finally the information stored in the ActionTrait specialization
    32 #define DESCRIPTION "set the parameters for MPQC"
     32#define DESCRIPTION "set the parameters for a given parser"
    3333#define SHORTFORM "M"

  • src/Actions/ParserAction/SetParserParametersAction.hpp

    r07a47e r41d023  
    11/*
    2  * SetMpqcParametersAction.hpp
     2 * SetParserParametersAction.hpp
    33 *
    44 *  Created on: May 8, 2010
    … …  
    66 */
    77
    8 #ifndef SETMPQCPARAMETERSACTION_HPP_
    9 #define SETMPQCPARAMETERSACTION_HPP_
     8#ifndef SETPARSERPARAMETERSACTION_HPP_
     9#define SETPARSERPARAMETERSACTION_HPP_
    1010
    1111// include config.h
    … …  
    1717#include "Actions/Action.hpp"
    1818
    19 #include "SetMpqcParametersAction.def"
     19#include "SetParserParametersAction.def"
    2020#include "Action_impl_header.hpp"
    2121
    22 #endif /* SETMPQCPARAMETERSACTION_HPP_ */
     22#endif /* SETPARSERPARAMETERSACTION_HPP_ */

  • src/Parser/FormatParser_Parameters.cpp

    r07a47e r41d023  
    129129      iter != params.storage->getEndIter();
    130130      ++iter)
    131     output << iter->first
    132           <<  "=" << iter->second->get() << ";";
     131    if (!iter->second->get().empty())
     132      output << iter->first <<  "=" << iter->second->get() << ";";
    133133  ost << output.str();
    134134  return ost;
    … …  
    160160    if (paramtokens.begin() != paramtokens.end()) {
    161161      tokenizer::iterator tok_paramiter = paramtokens.begin();
     162      ASSERT(tok_paramiter != paramtokens.end(),
     163          "operator<< on FormatParser_Parameters - missing value before ' =' in token "+*tok_iter+"!");
    162164      tokenizer::iterator tok_valueiter = tok_paramiter;
    163165      tokenizer::iterator tok_checkiter = ++tok_valueiter;
    164       ++tok_checkiter;
    165       LOG(3, "INFO: key is '" << *tok_paramiter << "', value is '" << *tok_valueiter << "'.");
    166       // TODO: throw exception instead of ASSERT
    167       ASSERT(tok_paramiter != paramtokens.end(),
    168           "operator<< on FormatParser_Parameters - missing value before ' =' in token "+*tok_iter+"!");
    169166      ASSERT(tok_valueiter != paramtokens.end(),
    170167          "operator<< on FormatParser_Parameters - missing value after ' =' in token "+*tok_iter+"!");
     168      ++tok_checkiter;
    171169      ASSERT(tok_checkiter == paramtokens.end(),
    172170          "operator<< on FormatParser_Parameters - still more tokens after ' =' in token "+*tok_iter+":"
    173171          +*tok_checkiter+"!");
     172      LOG(3, "INFO: key is '" << *tok_paramiter << "', value is '" << *tok_valueiter << "'.");
     173      // TODO: throw exception instead of ASSERT
    174174      std::string key(*tok_paramiter);
    175175      std::string value(*tok_valueiter);

  • tests/regression/Makefile.am

    r07a47e r41d023  
    9090        $(srcdir)/Parser/Mpqc/testsuite-parser-mpqc-load.at \
    9191        $(srcdir)/Parser/Mpqc/testsuite-parser-mpqc-save.at \
    92         $(srcdir)/Parser/Mpqc-SetParameters/testsuite-parser-mpqc-set-parameters.at \
    93         $(srcdir)/Parser/Mpqc-SetParameters/testsuite-parser-mpqc-set-parameters-basis.at \
    94         $(srcdir)/Parser/Mpqc-SetParameters/testsuite-parser-mpqc-set-parameters-maxiterations.at \
    95         $(srcdir)/Parser/Mpqc-SetParameters/testsuite-parser-mpqc-set-parameters-theory.at \
    9692        $(srcdir)/Parser/Pcp/testsuite-parser-pcp-empty.at \
    9793        $(srcdir)/Parser/Pcp/testsuite-parser-pcp-load.at \
    … …  
    109105        $(srcdir)/Parser/Psi3/testsuite-parser-psi3-load.at \
    110106        $(srcdir)/Parser/Psi3/testsuite-parser-psi3-save.at \
     107        $(srcdir)/Parser/SetParameters/Mpqc/testsuite-parser-set-parameters-mpqc.at \
     108        $(srcdir)/Parser/SetParameters/Mpqc/testsuite-parser-set-parameters-mpqc-basis.at \
     109        $(srcdir)/Parser/SetParameters/Mpqc/testsuite-parser-set-parameters-mpqc-maxiterations.at \
     110        $(srcdir)/Parser/SetParameters/Mpqc/testsuite-parser-set-parameters-mpqc-theory.at \
     111        $(srcdir)/Parser/SetParameters/Psi3/testsuite-parser-set-parameters-psi3-wavefunction.at \
    111112        $(srcdir)/Parser/Tremolo/testsuite-parser-tremolo-empty.at \
    112113        $(srcdir)/Parser/Tremolo/testsuite-parser-tremolo-load.at \

  • tests/regression/Parser/SetParameters/Mpqc/testsuite-parser-set-parameters-mpqc-basis.at

    r07a47e r41d023  
    44AT_KEYWORDS([options mpqc set-mpqc-parameters basis])
    55
    6 AT_CHECK([../../molecuilder -i test.conf -o mpqc -l ${abs_top_srcdir}/tests/regression/Parser/Mpqc-SetParameters/pre/test.xyz -v 1 --set-mpqc-parameters "basis = 4-31G"], 0, [stdout], [ignore])
     6AT_CHECK([../../molecuilder -i test.conf -o mpqc -l ${abs_top_srcdir}/tests/regression/Parser/SetParameters/Mpqc/pre/test.xyz -v 1 --set-parser-parameters "mpqc" --parser-parameters "basis = 4-31G"], 0, [stdout], [ignore])
    77AT_CHECK([fgrep "name = \"4-31G\"" test.in], 0, [ignore], [ignore])
    88
    … …  
    1414AT_KEYWORDS([options mpqc set-mpqc-parameters basis undo])
    1515
    16 AT_CHECK([../../molecuilder -i test.conf -o mpqc -l ${abs_top_srcdir}/tests/regression/Parser/Mpqc-SetParameters/pre/test.xyz -v 1 --set-mpqc-parameters "basis = 4-31G" --undo], 0, [stdout], [ignore])
     16AT_CHECK([../../molecuilder -i test.conf -o mpqc -l ${abs_top_srcdir}/tests/regression/Parser/SetParameters/Mpqc/pre/test.xyz -v 1 --set-parser-parameters "mpqc" --parser-parameters "basis = 4-31G" --undo], 0, [stdout], [ignore])
    1717AT_CHECK([fgrep "name = \"4-31G\"" test.in], 0, [ignore], [ignore])
    1818
    … …  
    2323AT_KEYWORDS([options mpqc set-mpqc-parameters basis redo])
    2424
    25 AT_CHECK([../../molecuilder -i test.conf -o mpqc -l ${abs_top_srcdir}/tests/regression/Parser/Mpqc-SetParameters/pre/test.xyz -v 1 --set-mpqc-parameters "basis = 4-31G" --undo --redo], 0, [stdout], [ignore])
     25AT_CHECK([../../molecuilder -i test.conf -o mpqc -l ${abs_top_srcdir}/tests/regression/Parser/SetParameters/Mpqc/pre/test.xyz -v 1 --set-parser-parameters "mpqc" --parser-parameters "basis = 4-31G" --undo --redo], 0, [stdout], [ignore])
    2626AT_CHECK([fgrep "name = \"4-31G\"" test.in], 0, [ignore], [ignore])
    2727

  • tests/regression/Parser/SetParameters/Mpqc/testsuite-parser-set-parameters-mpqc-maxiterations.at

    r07a47e r41d023  
    44AT_KEYWORDS([options mpqc set-mpqc-parameters maxiter])
    55
    6 AT_CHECK([../../molecuilder -i test.conf -o mpqc -l ${abs_top_srcdir}/tests/regression/Parser/Mpqc-SetParameters/pre/test.xyz -v 1 --set-mpqc-parameters "maxiter = 499"], 0, [stdout], [ignore])
     6AT_CHECK([../../molecuilder -i test.conf -o mpqc -l ${abs_top_srcdir}/tests/regression/Parser/SetParameters/Mpqc/pre/test.xyz -v 1 --set-parser-parameters "mpqc" --parser-parameters "maxiter = 499"], 0, [stdout], [ignore])
    77AT_CHECK([fgrep "maxiter = 499" test.in], 0, [ignore], [ignore])
    88
    … …  
    1414AT_KEYWORDS([options mpqc set-mpqc-parameters maxiter undo])
    1515
    16 AT_CHECK([../../molecuilder -i test.conf -o mpqc -l ${abs_top_srcdir}/tests/regression/Parser/Mpqc-SetParameters/pre/test.xyz -v 1 --set-mpqc-parameters "maxiter = 499" --undo], 0, [stdout], [ignore])
     16AT_CHECK([../../molecuilder -i test.conf -o mpqc -l ${abs_top_srcdir}/tests/regression/Parser/SetParameters/Mpqc/pre/test.xyz -v 1 --set-parser-parameters "mpqc" --parser-parameters "maxiter = 499" --undo], 0, [stdout], [ignore])
    1717AT_CHECK([fgrep "maxiter = 499" test.in], 0, [ignore], [ignore])
    1818
    … …  
    2323AT_KEYWORDS([options mpqc set-mpqc-parameters maxiter redo])
    2424
    25 AT_CHECK([../../molecuilder -i test.conf -o mpqc -l ${abs_top_srcdir}/tests/regression/Parser/Mpqc-SetParameters/pre/test.xyz -v 1 --set-mpqc-parameters "maxiter = 499" --undo --redo], 0, [stdout], [ignore])
     25AT_CHECK([../../molecuilder -i test.conf -o mpqc -l ${abs_top_srcdir}/tests/regression/Parser/SetParameters/Mpqc/pre/test.xyz -v 1 --set-parser-parameters "mpqc" --parser-parameters "maxiter = 499" --undo --redo], 0, [stdout], [ignore])
    2626AT_CHECK([fgrep "maxiter = 499" test.in], 0, [ignore], [ignore])
    2727

  • tests/regression/Parser/SetParameters/Mpqc/testsuite-parser-set-parameters-mpqc-theory.at

    r07a47e r41d023  
    44AT_KEYWORDS([options mpqc set-mpqc-parameters theory])
    55
    6 AT_CHECK([../../molecuilder -i test.in -o mpqc -l ${abs_top_srcdir}/tests/regression/Parser/Mpqc-SetParameters/pre/test.xyz -v 1 --set-mpqc-parameters "theory=CLKS"], 0, [stdout], [ignore])
     6AT_CHECK([../../molecuilder -i test.in -o mpqc -l ${abs_top_srcdir}/tests/regression/Parser/SetParameters/Mpqc/pre/test.xyz -v 1 --set-parser-parameters "mpqc" --parser-parameters "theory=CLKS"], 0, [stdout], [ignore])
    77AT_CHECK([fgrep "mole<CLKS>" test.in], 0, [ignore], [ignore])
    88
    … …  
    1313AT_KEYWORDS([options mpqc set-mpqc-parameters theory undo])
    1414
    15 AT_CHECK([../../molecuilder -i test.in -o mpqc -l ${abs_top_srcdir}/tests/regression/Parser/Mpqc-SetParameters/pre/test.xyz -v 1 --set-mpqc-parameters "theory=CLKS" --undo], 0, [stdout], [ignore])
     15AT_CHECK([../../molecuilder -i test.in -o mpqc -l ${abs_top_srcdir}/tests/regression/Parser/SetParameters/Mpqc/pre/test.xyz -v 1 --set-parser-parameters "mpqc" --parser-parameters "theory=CLKS" --undo], 0, [stdout], [ignore])
    1616AT_CHECK([fgrep "reference<CLHF>" test.in], 0, [ignore], [ignore])
    1717AT_CHECK([fgrep "mole<MBPT2>" test.in], 0, [ignore], [ignore])
    … …  
    2323AT_KEYWORDS([options mpqc set-mpqc-parameters theory redo])
    2424
    25 AT_CHECK([../../molecuilder -i test.in -o mpqc -l ${abs_top_srcdir}/tests/regression/Parser/Mpqc-SetParameters/pre/test.xyz -v 1 --set-mpqc-parameters "theory=CLKS" --undo --redo], 0, [stdout], [ignore])
     25AT_CHECK([../../molecuilder -i test.in -o mpqc -l ${abs_top_srcdir}/tests/regression/Parser/SetParameters/Mpqc/pre/test.xyz -v 1 --set-parser-parameters "mpqc" --parser-parameters "theory=CLKS" --undo --redo], 0, [stdout], [ignore])
    2626AT_CHECK([fgrep "mole<CLKS>" test.in], 0, [ignore], [ignore])
    2727

  • tests/regression/Parser/SetParameters/Mpqc/testsuite-parser-set-parameters-mpqc.at

    r07a47e r41d023  
    44AT_KEYWORDS([options mpqc set-mpqc-parameters basis maxiter theory])
    55
    6 AT_CHECK([../../molecuilder -i ${abs_top_srcdir}/tests/regression/Parser/Mpqc-SetParameters/pre/testCLHF.in -v 1 --set-mpqc-parameters "basis = 4-31G;maxiter=499;theory=CLKS;"], 0, [stdout], [ignore])
    7 AT_CHECK([file=testCLHF.in; diff -I '%.*' $file ${abs_top_srcdir}/tests/regression/Parser/Mpqc-SetParameters/post/testCLHF.in], 0, [ignore], [ignore])
     6AT_CHECK([../../molecuilder -i ${abs_top_srcdir}/tests/regression/Parser/SetParameters/Mpqc/pre/testCLHF.in -v 1 --set-parser-parameters "mpqc" --parser-parameters "basis = 4-31G;maxiter=499;theory=CLKS;"], 0, [stdout], [ignore])
     7AT_CHECK([file=testCLHF.in; diff -I '%.*' $file ${abs_top_srcdir}/tests/regression/Parser/SetParameters/Mpqc/post/testCLHF.in], 0, [ignore], [ignore])
    88
    99AT_CLEANUP
    … …  
    1414AT_KEYWORDS([options mpqc set-mpqc-parameters basis maxiter theory undo])
    1515
    16 AT_CHECK([../../molecuilder -i ${abs_top_srcdir}/tests/regression/Parser/Mpqc-SetParameters/pre/testCLHF.in -v 1 --set-mpqc-parameters "basis = 4-31G;maxiter=499;theory=CLKS;" --undo], 0, [stdout], [ignore])
    17 AT_CHECK([file=testCLHF.in; diff -I '%.*' $file ${abs_top_srcdir}/tests/regression/Parser/Mpqc-SetParameters/post/testCLHF.in], 0, [ignore], [ignore])
     16AT_CHECK([../../molecuilder -i ${abs_top_srcdir}/tests/regression/Parser/SetParameters/Mpqc/pre/testCLHF.in -v 1 --set-parser-parameters "mpqc" --parser-parameters "basis = 4-31G;maxiter=499;theory=CLKS;" --undo], 0, [stdout], [ignore])
     17AT_CHECK([file=testCLHF.in; diff -I '%.*' $file ${abs_top_srcdir}/tests/regression/Parser/SetParameters/Mpqc/post/testCLHF.in], 0, [ignore], [ignore])
    1818
    1919AT_CLEANUP
    … …  
    2323AT_KEYWORDS([options mpqc set-mpqc-parameters basis maxiter theory redo])
    2424
    25 AT_CHECK([../../molecuilder -i ${abs_top_srcdir}/tests/regression/Parser/Mpqc-SetParameters/pre/testCLHF.in -v 1 --set-mpqc-parameters "basis = 4-31G;maxiter=499;theory=CLKS;" --undo --redo], 0, [stdout], [ignore])
    26 AT_CHECK([file=testCLHF.in; diff -I '%.*' $file ${abs_top_srcdir}/tests/regression/Parser/Mpqc-SetParameters/post/testCLHF.in], 0, [ignore], [ignore])
     25AT_CHECK([../../molecuilder -i ${abs_top_srcdir}/tests/regression/Parser/SetParameters/Mpqc/pre/testCLHF.in -v 1 --set-parser-parameters "mpqc" --parser-parameters "basis = 4-31G;maxiter=499;theory=CLKS;" --undo --redo], 0, [stdout], [ignore])
     26AT_CHECK([file=testCLHF.in; diff -I '%.*' $file ${abs_top_srcdir}/tests/regression/Parser/SetParameters/Mpqc/post/testCLHF.in], 0, [ignore], [ignore])
    2727
    2828AT_CLEANUP

  • tests/regression/Parser/testsuite-parser.at

    r07a47e r41d023  
    11AT_BANNER([MoleCuilder - Parser])
    22
    3 # set MPQC basis, theory and maxiter
    4 m4_include([Parser/Mpqc-SetParameters/testsuite-parser-mpqc-set-parameters.at])
    5 m4_include([Parser/Mpqc-SetParameters/testsuite-parser-mpqc-set-parameters-basis.at])
    6 m4_include([Parser/Mpqc-SetParameters/testsuite-parser-mpqc-set-parameters-maxiterations.at])
    7 m4_include([Parser/Mpqc-SetParameters/testsuite-parser-mpqc-set-parameters-theory.at])
    83
    94# parsing mpqc
    … …  
    116m4_include([Parser/Mpqc/testsuite-parser-mpqc-load.at])
    127m4_include([Parser/Mpqc/testsuite-parser-mpqc-save.at])
     8
     9# set mpqc basis, theory and maxiter
     10m4_include([Parser/SetParameters/Mpqc/testsuite-parser-set-parameters-mpqc.at])
     11m4_include([Parser/SetParameters/Mpqc/testsuite-parser-set-parameters-mpqc-basis.at])
     12m4_include([Parser/SetParameters/Mpqc/testsuite-parser-set-parameters-mpqc-maxiterations.at])
     13m4_include([Parser/SetParameters/Mpqc/testsuite-parser-set-parameters-mpqc-theory.at])
    1314
    1415# parsing pcp
    … …  
    2425m4_include([Parser/Pdb/testsuite-parser-pdb-save.at])
    2526m4_include([Parser/Pdb/testsuite-parser-pdb-with-conects.at])
     27
     28# set psi3 wavefunction
     29m4_include([Parser/SetParameters/Psi3/testsuite-parser-set-parameters-psi3-wavefunction.at])
    2630
    2731# bugfix checks
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