Changeset 251420 for ThirdParty/mpqc_open/src/lib/chemistry
- Timestamp:
- Mar 2, 2017, 12:28:37 PM (8 years ago)
- Branches:
- Action_Thermostats, Add_AtomRandomPerturbation, Add_RotateAroundBondAction, Add_SelectAtomByNameAction, Adding_Graph_to_ChangeBondActions, Adding_MD_integration_tests, Adding_StructOpt_integration_tests, AutomationFragmentation_failures, Candidate_v1.6.0, Candidate_v1.6.1, ChangeBugEmailaddress, ChangingTestPorts, ChemicalSpaceEvaluator, Combining_Subpackages, Debian_Package_split, Debian_package_split_molecuildergui_only, Disabling_MemDebug, Docu_Python_wait, EmpiricalPotential_contain_HomologyGraph_documentation, Enable_parallel_make_install, Enhance_userguide, Enhanced_StructuralOptimization, Enhanced_StructuralOptimization_continued, Example_ManyWaysToTranslateAtom, Exclude_Hydrogens_annealWithBondGraph, FitPartialCharges_GlobalError, Fix_ChronosMutex, Fix_StatusMsg, Fix_StepWorldTime_single_argument, Fix_Verbose_Codepatterns, ForceAnnealing_goodresults, ForceAnnealing_oldresults, ForceAnnealing_tocheck, ForceAnnealing_with_BondGraph, ForceAnnealing_with_BondGraph_continued, ForceAnnealing_with_BondGraph_continued_betteresults, ForceAnnealing_with_BondGraph_contraction-expansion, GeometryObjects, Gui_displays_atomic_force_velocity, IndependentFragmentGrids_IntegrationTest, JobMarket_RobustOnKillsSegFaults, JobMarket_StableWorkerPool, JobMarket_unresolvable_hostname_fix, ODR_violation_mpqc_open, PartialCharges_OrthogonalSummation, PythonUI_with_named_parameters, QtGui_reactivate_TimeChanged_changes, Recreated_GuiChecks, RotateToPrincipalAxisSystem_UndoRedo, StoppableMakroAction, Subpackage_levmar, Subpackage_vmg, ThirdParty_MPQC_rebuilt_buildsystem, TremoloParser_IncreasedPrecision, TremoloParser_MultipleTimesteps, Ubuntu_1604_changes, stable
- Children:
- 6b1a6a
- Parents:
- 2e2505
- git-author:
- Frederik Heber <heber@…> (02/09/17 15:10:39)
- git-committer:
- Frederik Heber <heber@…> (03/02/17 12:28:37)
- Location:
- ThirdParty/mpqc_open/src/lib/chemistry
- Files:
-
- 15 edited
Legend:
- Unmodified
- Added
- Removed
-
ThirdParty/mpqc_open/src/lib/chemistry/cca/Makefile.am
r2e2505 r251420 82 82 #nodist_libSCcca_libinclude_HEADERS = $(top_builddir)/src/lib/scconfig.h 83 83 84 84 CCALIBS = \ 85 libSCcca.la -
ThirdParty/mpqc_open/src/lib/chemistry/molecule/Makefile.am
r2e2505 r251420 90 90 91 91 MOLECULELIBS = \ 92 libSCkeyval.la \ 93 libSCgroup.la libSCmolecule.la libSCclass.la \ 94 libSCcontainer.la libSCref.la libSCmisc.la 92 libSCmolecule.la libSCisosurf.la libSCoptimize.la libSCsymmetry.la libSCscmat.la libSCgroup.la libSCrender.la libSCmisc.la libSCstate.la libSCkeyval.la libSCclass.la libSCcontainer.la libSCref.la 95 93 96 94 moltest_SOURCES = \ -
ThirdParty/mpqc_open/src/lib/chemistry/qc/basis/Makefile.am
r2e2505 r251420 56 56 libSCbasis_la_CPPFLAGS = $(AM_CPPFLAGS) 57 57 libSCbasis_la_LDFLAGS = $(AM_LDFLAGS) 58 libSCbasis_la_LIBADD = 58 libSCbasis_la_LIBADD = $(FLIBS) 59 59 60 60 nobase_libSCbasis_la_include_HEADERS = ${LIBSCBASISHEADERS} … … 99 99 100 100 BASISLIBS = \ 101 libSCkeyval.la \ 102 libSCgroup.la libSCbasis.la libSCclass.la \ 103 libSCcontainer.la libSCref.la libSCmisc.la 101 libSCintv3.la libSCoint3.la libSCbasis.la libSCmolecule.la libSCisosurf.la libSCoptimize.la libSCsymmetry.la libSCrender.la libSCscmat.la libSCgroup.la libSCmisc.la libSCstate.la libSCkeyval.la libSCclass.la libSCcontainer.la libSCref.la 104 102 105 103 btest_SOURCES = \ -
ThirdParty/mpqc_open/src/lib/chemistry/qc/cints/Makefile.am
r2e2505 r251420 91 91 92 92 CINTSLIBS = \ 93 libSCkeyval.la \ 94 libSCgroup.la libSCcints.la libSCclass.la \ 95 libSCcontainer.la libSCref.la libSCmisc.la 93 libSCcints.la libSCintv3.la libSCbasis.la libSCmolecule.la libSCisosurf.la libSCoptimize.la libSCsymmetry.la libSCrender.la libSCscmat.la libSCgroup.la libSCmisc.la libSCstate.la libSCkeyval.la libSCclass.la libSCcontainer.la libSCref.la libSCoint3.la 96 94 97 95 cintstest_SOURCES = \ -
ThirdParty/mpqc_open/src/lib/chemistry/qc/dft/Makefile.am
r2e2505 r251420 4 4 chemistry/qc/dft/hsosks.cc \ 5 5 chemistry/qc/dft/integrator.cc \ 6 chemistry/qc/dft/lebedev.c \ 6 7 chemistry/qc/dft/tmplinst.cc \ 7 8 chemistry/qc/dft/uks.cc … … 67 68 68 69 DFTLIBS = \ 69 libSCkeyval.la \ 70 libSCgroup.la libSCdft.la libSCclass.la \ 71 libSCcontainer.la libSCref.la libSCmisc.la 70 libSCdft.la libSCscf.la libSCwfn.la libSCsolvent.la libSCintv3.la libSCbasis.la libSCoint3.la libSCmolecule.la libSCisosurf.la libSCoptimize.la libSCsymmetry.la libSCscmat.la libSCgroup.la libSCrender.la libSCmisc.la libSCstate.la libSCkeyval.la libSCclass.la libSCcontainer.la libSCref.la 72 71 73 72 dfttest_SOURCES = \ … … 77 76 78 77 lebedev_SOURCES = \ 79 chemistry/qc/dft/lebedev.cc 78 chemistry/qc/dft/lebedev.c 79 lebedev_CPPFLAGS = \ 80 $(AM_CPPFLAGS) -DDEFINE_MAIN 80 81 lebedev_LDADD = \ 81 $(DFTLIBS) 82 $(DFTLIBS) \ 83 -lm 82 84 -
ThirdParty/mpqc_open/src/lib/chemistry/qc/intcca/Makefile.am
r2e2505 r251420 58 58 #nodist_libSCintcca_libinclude_HEADERS = $(top_builddir)/src/lib/scconfig.h 59 59 60 60 INTLIBS = \ 61 libSCintcca.la libSCintv3.la libSCbasis.la libSCmolecule.la libSCisosurf.la libSCoptimize.la libSCsymmetry.la libSCrender.la libSCscmat.la libSCgroup.la libSCmisc.la libSCstate.la libSCkeyval.la libSCclass.la libSCcontainer.la libSCref.la libSCoint3.la cca/libSCchemistry.la -
ThirdParty/mpqc_open/src/lib/chemistry/qc/intv3/Makefile.am
r2e2505 r251420 86 86 87 87 INTV3LIBS = \ 88 libSCkeyval.la \ 89 libSCgroup.la libSCintv3.la libSCclass.la \ 90 libSCcontainer.la libSCref.la libSCmisc.la 88 libSCintv3.la libSCbasis.la libSCmolecule.la libSCisosurf.la libSCoptimize.la libSCsymmetry.la libSCrender.la libSCscmat.la libSCgroup.la libSCmisc.la libSCstate.la libSCkeyval.la libSCclass.la libSCcontainer.la libSCref.la libSCoint3.la 91 89 92 90 fjttest_SOURCES = \ -
ThirdParty/mpqc_open/src/lib/chemistry/qc/intv3/inttest.cc
r2e2505 r251420 132 132 133 133 Ref<KeyVal> pkv(new ParsedKeyVal(infile)); 134 Ref<KeyVal> tkeyval(new PrefixKeyVal( ":test", pkv));134 Ref<KeyVal> tkeyval(new PrefixKeyVal(pkv, ":test")); 135 135 136 136 Ref<GaussianBasisSet> basis = require_dynamic_cast<GaussianBasisSet*>( -
ThirdParty/mpqc_open/src/lib/chemistry/qc/mbpt/Makefile.am
r2e2505 r251420 74 74 75 75 MBPTLIBS = \ 76 libSCkeyval.la \ 77 libSCgroup.la libSCmbpt.la libSCclass.la \ 78 libSCcontainer.la libSCref.la libSCmisc.la 76 libSCmbpt.la libSCscf.la libSCdft.la libSCwfn.la libSCsolvent.la libSCintv3.la libSCbasis.la libSCoint3.la libSCmolecule.la libSCisosurf.la libSCoptimize.la libSCsymmetry.la libSCscmat.la libSCrender.la libSCgroup.la libSCmisc.la libSCstate.la libSCkeyval.la libSCclass.la libSCcontainer.la libSCref.la 79 77 80 78 mbpttest_SOURCES = \ -
ThirdParty/mpqc_open/src/lib/chemistry/qc/mbptr12/Makefile.am
r2e2505 r251420 124 124 125 125 MBPTR12LIBS = \ 126 libSCkeyval.la \ 127 libSCgroup.la libSCmbptr12.la libSCclass.la \ 128 libSCcontainer.la libSCref.la libSCmisc.la 126 libSCmbptr12.la \ 127 libSCmbpt.la libSCscf.la libSCdft.la libSCwfn.la libSCsolvent.la libSCintv3.la libSCbasis.la libSCoint3.la libSCmolecule.la libSCisosurf.la libSCoptimize.la libSCsymmetry.la libSCscmat.la libSCrender.la libSCgroup.la libSCmisc.la libSCstate.la libSCkeyval.la libSCclass.la libSCcontainer.la libSCref.la 128 129 # should come right after libSCmbptr12.la if cints compiled 130 # libSCcints.la \ 131 # 129 132 130 133 mbptr12test_SOURCES = \ -
ThirdParty/mpqc_open/src/lib/chemistry/qc/oint3/Makefile.am
r2e2505 r251420 153 153 #nodist_libSCoint3_libinclude_HEADERS = $(top_builddir)/src/lib/scconfig.h 154 154 155 OINT3LIBS = \ 156 libSCoint3.la 155 157 -
ThirdParty/mpqc_open/src/lib/chemistry/qc/psi/Makefile.am
r2e2505 r251420 60 60 61 61 PSILIBS = \ 62 libSCkeyval.la \ 63 libSCgroup.la libSCpsi.la libSCclass.la \ 64 libSCcontainer.la libSCref.la libSCmisc.la 62 libSCpsi.la libSCdft.la libSCscf.la libSCwfn.la libSCsolvent.la libSCintv3.la libSCbasis.la libSCoint3.la libSCmolecule.la libSCisosurf.la libSCoptimize.la libSCsymmetry.la libSCscmat.la libSCgroup.la libSCrender.la libSCmisc.la libSCstate.la libSCkeyval.la libSCclass.la libSCcontainer.la libSCref.la 65 63 66 64 psitest_SOURCES = \ -
ThirdParty/mpqc_open/src/lib/chemistry/qc/scf/Makefile.am
r2e2505 r251420 93 93 94 94 SCFLIBS = \ 95 libSCkeyval.la \ 96 libSCgroup.la libSCscf.la libSCclass.la \ 97 libSCcontainer.la libSCref.la libSCmisc.la 95 libSCdft.la libSCscf.la libSCwfn.la libSCsolvent.la libSCintv3.la libSCbasis.la libSCoint3.la libSCmolecule.la libSCisosurf.la libSCoptimize.la libSCsymmetry.la libSCscmat.la libSCrender.la libSCgroup.la libSCmisc.la libSCstate.la libSCkeyval.la libSCclass.la libSCcontainer.la libSCref.la 98 96 99 97 scftest_SOURCES = \ -
ThirdParty/mpqc_open/src/lib/chemistry/qc/wfn/Makefile.am
r2e2505 r251420 70 70 71 71 WFNLIBS = \ 72 libSCkeyval.la \ 73 libSCgroup.la libSCwfn.la libSCclass.la \ 74 libSCcontainer.la libSCref.la libSCmisc.la 72 libSCdft.la libSCscf.la libSCwfn.la libSCsolvent.la libSCintv3.la libSCbasis.la libSCmolecule.la libSCisosurf.la libSCoptimize.la libSCsymmetry.la libSCrender.la libSCscmat.la libSCgroup.la libSCmisc.la libSCstate.la libSCkeyval.la libSCclass.la libSCcontainer.la libSCref.la libSCoint3.la 75 73 76 74 wfntest_SOURCES = \ -
ThirdParty/mpqc_open/src/lib/chemistry/solvent/Makefile.am
r2e2505 r251420 54 54 55 55 SOLVENTLIBS = \ 56 libSCkeyval.la \ 57 libSCgroup.la libSCwfn.la libSCclass.la \ 58 libSCcontainer.la libSCref.la libSCmisc.la 56 libSCsolvent.la libSCmolecule.la libSCisosurf.la libSCoptimize.la libSCsymmetry.la libSCscmat.la libSCgroup.la libSCrender.la libSCmisc.la libSCstate.la libSCkeyval.la libSCclass.la libSCcontainer.la libSCref.la 59 57 60 58 bemtest_SOURCES = \
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