Changeset 9259c3 for ThirdParty


Ignore:
Timestamp:
Sep 13, 2025, 2:44:01 PM (7 weeks ago)
Author:
Frederik Heber <frederik.heber@…>
Branches:
Candidate_v1.7.0, stable
Children:
e9f307
Parents:
9f1c84
git-author:
Frederik Heber <frederik.heber@…> (09/13/25 09:31:33)
git-committer:
Frederik Heber <frederik.heber@…> (09/13/25 14:44:01)
Message:

MPQC_OPEN: Fixes unit tests.

  • several unit tests programs actually need arguments. Those have been copnverted to autotest test cases.
  • half of these new test cases are expected to fail because modules cannot be properly loaded.
Location:
ThirdParty/mpqc_open
Files:
17 added
10 edited
17 moved

Legend:

Unmodified
Added
Removed

  • ThirdParty/mpqc_open/Makefile.am

    r9f1c84 r9259c3  
    11ACLOCAL_AMFLAGS = -I m4
    22
    3 SUBDIRS = src/lib src/bin/mpqc src/bin/mpqc/validate lib
     3SUBDIRS = src/lib src/bin/mpqc src/lib/validate src/bin/mpqc/validate lib
    44
    55EXTRA_DIST = \

  • ThirdParty/mpqc_open/configure.ac

    r9f1c84 r9259c3  
    19181918])
    19191919AC_CONFIG_TESTDIR([src/bin/mpqc/validate])
     1920AC_CONFIG_TESTDIR(src/lib)
     1921AC_CONFIG_TESTDIR(src/lib/validate)
     1922AC_CONFIG_FILES([
     1923        src/lib/validate/Makefile
     1924])
    19201925AC_CONFIG_FILES([
    19211926        src/bin/mpqc/validate/atlocal

  • ThirdParty/mpqc_open/src/lib/Makefile.am

    r9f1c84 r9259c3  
    6969include util/render/Makefile.am
    7070include util/state/Makefile.am
    71 

  • ThirdParty/mpqc_open/src/lib/chemistry/molecule/Makefile.am

    r9f1c84 r9259c3  
    8181#nodist_libSCmolecule_libinclude_HEADERS = $(top_builddir)/src/lib/scconfig.h
    8282
    83 
    84 MOLECULETESTS = \
    85         moltest \
    86         symmetrize
    87 
    88 # ?moltest crashes with mpi (also in original implementation)
    89 NONFUNCTIONING_TESTS +=
    90 
    91 # symmetrize needs arguments
    92 XFAIL_TESTS += \
    93         symmetrize
    94 
    95 TESTS += \
    96         moltest \
    97         symmetrize
    98 check_PROGRAMS += $(MOLECULETESTS)
    99 noinst_PROGRAMS += $(MOLECULETESTS)
    100 
    101 MOLECULELIBS = \
    102         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
    103 
    104 moltest_SOURCES = \
    105         chemistry/molecule/moltest.cc
    106 moltest_CPPFLAGS = $(AM_CPPFLAGS) -DSRCDIR=\"$(srcdir)/chemistry/molecule\"
    107 moltest_LDADD = \
    108         $(MOLECULELIBS)
    109 
    110 symmetrize_SOURCES = \
    111         chemistry/molecule/symmetrize.cc
    112 symmetrize_CPPFLAGS = $(AM_CPPFLAGS) -DSRCDIR=\"$(srcdir)/chemistry/molecule\"
    113 symmetrize_LDADD = \
    114         $(MOLECULELIBS)
    115 EXTRA_DIST += ./chemistry/molecule/moltest.in
    116 
    117 DISTCLEANFILES += \
    118         moltest.oogl \
    119         moltest.1.ckpt \
    120         moltest.2.ckpt

  • ThirdParty/mpqc_open/src/lib/chemistry/qc/mbpt/Makefile.am

    r9f1c84 r9259c3  
    6565#libSCmbpt_libincludedir = $(libdir)/chemistry/qc/mbpt/include
    6666#nodist_libSCmbpt_libinclude_HEADERS = $(top_builddir)/src/lib/scconfig.h
    67 
    68 
    69 MBPTTESTS = \
    70         mbpttest
    71 
    72 # ?mbpttest crashes with mpi (also in original implementation)
    73 
    74 TESTS += $(MBPTTESTS)
    75 check_PROGRAMS += $(MBPTTESTS)
    76 noinst_PROGRAMS += $(MBPTTESTS)
    77 
    78 MBPTLIBS = \
    79         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
    80 
    81 mbpttest_SOURCES = \
    82         chemistry/qc/mbpt/mbpttest.cc
    83 mbpttest_CPPFLAGS = $(AM_CPPFLAGS) -DSRCDIR=\"$(srcdir)/chemistry/qc/mbpt\"
    84 mbpttest_LDADD = \
    85         $(MBPTLIBS)
    86 
    87 EXTRA_DIST += ./chemistry/qc/mbpt/mbpttest.in
    88 
    89 DISTCLEANFILES += \
    90         mbpttest.wfn

  • ThirdParty/mpqc_open/src/lib/chemistry/qc/psi/Makefile.am

    r9f1c84 r9259c3  
    5151#libSCpsi_libincludedir = $(libdir)/chemistry/qc/psi/include
    5252#nodist_libSCpsi_libinclude_HEADERS = $(top_builddir)/src/lib/scconfig.h
    53 
    54 
    55 PSITESTS = \
    56         psitest
    57 
    58 # psitest crashes due to missing psi installation (also in original implementation)
    59 XFAIL_TESTS += \
    60         psitest
    61 
    62 TESTS += $(PSITESTS)
    63 check_PROGRAMS += $(PSITESTS)
    64 noinst_PROGRAMS += $(PSITESTS)
    65 
    66 PSILIBS = \
    67         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
    68 
    69 psitest_SOURCES = \
    70         chemistry/qc/psi/psitest.cc
    71 psitest_CPPFLAGS = $(AM_CPPFLAGS) -DSRCDIR=\"$(srcdir)/chemistry/qc/psi\"
    72 psitest_LDADD = \
    73         $(PSILIBS)
    74 
    75 
    76 EXTRA_DIST += ./chemistry/qc/psi/psi.in
    77 
    78 DISTCLEANFILES += \
    79         input.dat \
    80         psi.stdout \
    81         psi.stderr

  • ThirdParty/mpqc_open/src/lib/chemistry/solvent/Makefile.am

    r9f1c84 r9259c3  
    4545#libSCsolvent_libincludedir = $(libdir)/chemistry/solvent/include
    4646#nodist_libSCsolvent_libinclude_HEADERS = $(top_builddir)/src/lib/scconfig.h
    47 
    48 
    49 SOLVENTTESTS = \
    50         bemtest
    51 
    52 # bemtest crashes (also in original implementation)
    53 XFAIL_TESTS += \
    54         bemtest
    55 
    56 TESTS += $(SOLVENTTESTS)
    57 check_PROGRAMS += $(SOLVENTTESTS)
    58 noinst_PROGRAMS += $(SOLVENTTESTS)
    59 
    60 SOLVENTLIBS = \
    61         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
    62 
    63 bemtest_SOURCES = \
    64         chemistry/solvent/bemtest.cc
    65 bemtest_CPPFLAGS = $(AM_CPPFLAGS) -DSRCDIR=\"$(srcdir)/chemistry/solvent\"
    66 bemtest_LDADD = \
    67         $(SOLVENTLIBS)
    68 
    69 
    70 EXTRA_DIST += ./chemistry/solvent/bemtest.in

  • ThirdParty/mpqc_open/src/lib/math/isosurf/Makefile.am

    r9f1c84 r9259c3  
    6666#libSCisosurf_libincludedir = $(libdir)/math/isosurf/include
    6767#nodist_libSCisosurf_libinclude_HEADERS = $(top_builddir)/src/lib/scconfig.h
    68 
    69 
    70 ISOSURFTESTS = \
    71         isotest
    72 
    73 # ?isotest crashes with mpi (also in original implementation)
    74 
    75 TESTS += $(ISOSURFTESTS)
    76 check_PROGRAMS += $(ISOSURFTESTS)
    77 noinst_PROGRAMS += $(ISOSURFTESTS)
    78 
    79 ISOSURFLIBS = \
    80         libSCisosurf.la libSCoptimize.la libSCscmat.la libSCgroup.la libSCrender.la libSCmisc.la libSCstate.la libSCkeyval.la libSCclass.la libSCcontainer.la libSCref.la
    81 
    82 isotest_SOURCES = \
    83         math/isosurf/isotest.cc
    84 isotest_CPPFLAGS = $(AM_CPPFLAGS) -DSRCDIR=\"$(srcdir)/math/isosurf\"
    85 #       $(AM_CPPFLAGS:-fno-implicit-templates=)
    86 isotest_LDADD = \
    87         $(ISOSURFLIBS)
    88 
    89 
    90 EXTRA_DIST += ./math/isosurf/isotest.in

  • ThirdParty/mpqc_open/src/lib/math/optimize/Makefile.am

    r9f1c84 r9259c3  
    7373#libSCoptimize_libincludedir = $(libdir)/math/optimize/include
    7474#nodist_libSCoptimize_libinclude_HEADERS = $(top_builddir)/src/lib/scconfig.h
    75 
    76 
    77 OPTIMIZETESTS = \
    78         opttest \
    79         scextest_optimize \
    80         kvopt
    81 
    82 # ?opttest crashes with mpi (also in original implementation)
    83 # ?scextest_optimize crashes with mpi (also in original implementation)
    84 
    85 # kvopt requires argument
    86 XFAIL_TESTS += \
    87         kvopt
    88 
    89 TESTS += $(OPTIMIZETESTS)
    90 check_PROGRAMS += $(OPTIMIZETESTS)
    91 noinst_PROGRAMS += $(OPTIMIZETESTS)
    92 
    93 OPTIMIZELIBS = \
    94         libSCoptimize.la libSCscmat.la libSCgroup.la libSCmisc.la libSCstate.la libSCkeyval.la libSCclass.la libSCcontainer.la libSCref.la
    95 
    96 opttest_SOURCES = \
    97         math/optimize/opttest.cc
    98 opttest_CPPFLAGS = $(AM_CPPFLAGS) -DSRCDIR=\"$(srcdir)/math/optimize\"
    99 opttest_LDADD = \
    100         $(OPTIMIZELIBS)
    101 
    102 scextest_optimize_SOURCES = \
    103         math/optimize/scextest.cc
    104 scextest_optimize_CPPFLAGS = $(AM_CPPFLAGS) -DSRCDIR=\"$(srcdir)/math/optimize\"
    105 scextest_optimize_LDADD = \
    106         $(OPTIMIZELIBS)
    107 
    108 kvopt_SOURCES = \
    109         math/optimize/kvopt.cc
    110 kvopt_LDADD = \
    111         $(OPTIMIZELIBS)
    112 
    113 EXTRA_DIST += ./math/optimize/opttest.in
    114 EXTRA_DIST += ./math/optimize/scextest.in
    115 
    116 DISTCLEANFILES += \
    117         scextest.ckpt

  • ThirdParty/mpqc_open/src/lib/util/options/Makefile.am

    r9f1c84 r9259c3  
    4444#libSCoptions_libincludedir = $(libdir)/util/options/include
    4545#nodist_libSCoptions_libinclude_HEADERS = $(top_builddir)/src/lib/scconfig.h
    46 
    47 
    48 OPTIONSTESTS = \
    49         sample
    50 
    51 TESTS += $(OPTIONSTESTS)
    52 check_PROGRAMS += $(OPTIONSTESTS)
    53 noinst_PROGRAMS += $(OPTIONSTESTS)
    54 
    55 OPTIONSLIBS = \
    56         libSCoptions.la
    57 
    58 sample_SOURCES = \
    59         util/options/README.cc
    60 
    61 sample_LDADD = \
    62         $(OPTIONSLIBS)
    63 
    64 

  • ThirdParty/mpqc_open/src/lib/validate/util/options/README.cc

    r9f1c84 r9259c3  
    6666
    6767// GetLongOpt::enroll adds option specifications to its internal
    68 // database. The first argument is the option sting. The second
     68// database. The first argument is the option string. The second
    6969// is an enum saying if the option is a flag (GetLongOpt::NoValue),
    7070// if it requires a mandatory value (GetLongOpt::MandatoryValue) or
    … …  
    8484// order they are enrolled.
    8585
    86    if ( option.parse(getenv("A_OUT"), "A_OUT") < 1 )
     86   if ( (getenv("A_OUT") == NULL) || (option.parse(getenv("A_OUT"), "A_OUT") < 1) )
    8787      return -1;
    8888
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