Changeset bbc982 for ThirdParty/mpqc_open/src/lib/chemistry

Timestamp:

Mar 2, 2017, 12:28:37 PM (8 years ago)

Author:

Frederik Heber <heber@…>

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:

c2debc

Parents:

0035ea

git-author:

Frederik Heber <heber@…> (02/11/17 08:17:10)

git-committer:

Frederik Heber <heber@…> (03/02/17 12:28:37)

Message:

Various fixes to mpqc_open's configure.ac.

• using AC_CANONICAL_SYSTEM to set host and target.
• adding missing DEFINES to config header.
• adding more conditionals for mpi, armci, ...
• consolidating rename of several conditionals as COND_...
• src/lib/Makefile.am: conditionals are now generally prefixed with COND_.

Location:

ThirdParty/mpqc_open/src/lib/chemistry

Files:

• cca/Makefile.am (modified) (1 diff)
• qc/cints/Makefile.am (modified) (1 diff)
• qc/intcca/Makefile.am (modified) (1 diff)

ThirdParty/mpqc_open/src/lib/chemistry/cca/Makefile.am

@@ -48 +48 @@
 libSCcca_la_includedir = $(includedir)/chemistry/cca
 libSCcca_la_CPPFLAGS = $(AM_CPPFLAGS)
+if COND_LIBINT
+libSCcca_la_CPPFLAGS += -DHAVE_CINTS
+endif
 libSCcca_la_LDFLAGS = $(AM_LDFLAGS)
 libSCcca_la_LIBADD =

ThirdParty/mpqc_open/src/lib/chemistry/qc/cints/Makefile.am

@@ -100 +100 @@
         $(CINTSLIBS)
 
+if COND_LIBINT
+cintstest_LDADD += -lint
+endif
+if COND_LIBR12
+cintstest_LDADD += -lr12
+endif
+if COND_LIBDERIV
+cintstest_LDADD += -lderiv
+endif
 
 EXTRA_DIST += ./chemistry/qc/cints/cintstest.in

ThirdParty/mpqc_open/src/lib/chemistry/qc/intcca/Makefile.am

@@ -23 +23 @@
 noinst_LTLIBRARIES += libSCintcca.la
 libSCintcca_la_includedir = $(includedir)/chemistry/qc/intcca
-libSCintcca_la_CPPFLAGS = $(AM_CPPFLAGS)
-libSCintcca_la_LDFLAGS = $(AM_LDFLAGS)
-libSCintcca_la_LIBADD =
+libSCintcca_la_CPPFLAGS = $(AM_CPPFLAGS) 
+if COND_LIBINT
+libSCintcca_la_CPPFLAGS += -DHAVE_CINTS
+endif
+libSCintcca_la_CPPFLAGS += -DDMALLOC -I../../cca
+libSCintcca_la_LDFLAGS = \
+        $(AM_LDFLAGS) \
+        -L$(CCAFE_LIB) -R$(CCAFE_LIB) \
+        -L$(BABEL_LIB) -R$(BABEL_LIB) \
+        -L$(CCA_CHEM_LIB) -R$(CCA_CHEM_LIB)
+libSCintcca_la_LIBADD = -lccafeCore -lsidl -lccachem_cxx_client -lccachem_cxx_server
 
 nobase_libSCintcca_la_include_HEADERS = ${LIBSCINTCCAHEADERS}