Changeset 72461c 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:

0035ea

Parents:

1513599

git-author:

Frederik Heber <heber@…> (02/10/17 09:58:41)

git-committer:

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

Message:

SRCDIR is now added to CPPFLAGS of tests that need it, added .in file to EXTRA_DIST.

Location:

ThirdParty/mpqc_open/src/lib/chemistry

Files:

• molecule/Makefile.am (modified) (2 diffs)
• molecule/moltest.cc (modified) (1 diff)
• qc/basis/Makefile.am (modified) (1 diff)
• qc/cints/Makefile.am (modified) (1 diff)
• qc/dft/Makefile.am (modified) (2 diffs)
• qc/intv3/Makefile.am (modified) (1 diff)
• qc/mbpt/Makefile.am (modified) (1 diff)
• qc/mbptr12/Makefile.am (modified) (1 diff)
• qc/psi/Makefile.am (modified) (1 diff)
• qc/scf/Makefile.am (modified) (1 diff)
• qc/wfn/Makefile.am (modified) (1 diff)
• solvent/Makefile.am (modified) (1 diff)

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

@@ -95 +95 @@
 moltest_SOURCES = \
         chemistry/molecule/moltest.cc
+moltest_CPPFLAGS = $(AM_CPPFLAGS) -DSRCDIR=\"$(srcdir)/chemistry/molecule\"
 moltest_LDADD = \
         $(MOLECULELIBS)
@@ -100 +101 @@
 symmetrize_SOURCES = \
         chemistry/molecule/symmetrize.cc
+symmetrize_CPPFLAGS = $(AM_CPPFLAGS) -DSRCDIR=\"$(srcdir)/chemistry/molecule\"
 symmetrize_LDADD = \
         $(MOLECULELIBS)
+EXTRA_DIST += ./chemistry/molecule/moltest.in

ThirdParty/mpqc_open/src/lib/chemistry/molecule/moltest.cc

@@ -111 +111 @@
     }
   else {
-      kv = new ParsedKeyVal(SRCDIR "src/lib/chemistry/molecule/moltest.in");
+      kv = new ParsedKeyVal(SRCDIR "/moltest.in");
     }
 

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

@@ -104 +104 @@
 btest_SOURCES = \
         chemistry/qc/basis/btest.cc
+btest_CPPFLAGS = $(AM_CPPFLAGS) -DSRCDIR=\"$(srcdir)/chemistry/qc/basis\"
 btest_LDADD = \
         $(BASISLIBS)
 
+EXTRA_DIST += ./chemistry/qc/basis/f77sym.in

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

@@ -96 +96 @@
 cintstest_SOURCES = \
         chemistry/qc/cints/cintstest.cc
+cintstest_CPPFLAGS = $(AM_CPPFLAGS) -DSRCDIR=\"$(srcdir)/chemistry/qc/cints\"
 cintstest_LDADD = \
         $(CINTSLIBS)
 
 
+EXTRA_DIST += ./chemistry/qc/cints/cintstest.in

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

@@ -73 +73 @@
 dfttest_SOURCES = \
         chemistry/qc/dft/dfttest.cc
+dfttest_CPPFLAGS = $(AM_CPPFLAGS) -DSRCDIR=\"$(srcdir)/chemistry/qc/dft\"
 dfttest_LDADD = \
         $(DFTLIBS)
@@ -84 +85 @@
         -lm
 
+EXTRA_DIST += ./chemistry/qc/dft/dfttest.in

ThirdParty/mpqc_open/src/lib/chemistry/qc/intv3/Makefile.am

@@ -96 +96 @@
 inttest_SOURCES = \
         chemistry/qc/intv3/inttest.cc
+inttest_CPPFLAGS = $(AM_CPPFLAGS) -DSRCDIR=\"$(srcdir)/chemistry/qc/intv3\"
 inttest_LDADD = \
         $(INTV3LIBS)
 
+EXTRA_DIST += ./chemistry/qc/intv3/inttest.in

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

@@ -79 +79 @@
 mbpttest_SOURCES = \
         chemistry/qc/mbpt/mbpttest.cc
+mbpttest_CPPFLAGS = $(AM_CPPFLAGS) -DSRCDIR=\"$(srcdir)/chemistry/qc/mbpt\"
 mbpttest_LDADD = \
         $(MBPTLIBS)
 
+EXTRA_DIST += ./chemistry/qc/mbpt/mbpttest.in

ThirdParty/mpqc_open/src/lib/chemistry/qc/mbptr12/Makefile.am

@@ -134 +134 @@
 mbptr12test_SOURCES = \
         chemistry/qc/mbptr12/mbptr12test.cc
+mbptr12test_CPPFLAGS = $(AM_CPPFLAGS) -DSRCDIR=\"$(srcdir)/chemistry/qc/mbptr12\"
 mbptr12test_LDADD = \
         $(MBPTR12LIBS)
 
  
+EXTRA_DIST += ./chemistry/qc/mbptr12/mbptr12test.in
+EXTRA_DIST += ./chemistry/qc/mbptr12/f77sym.in

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

@@ -65 +65 @@
 psitest_SOURCES = \
         chemistry/qc/psi/psitest.cc
+psitest_CPPFLAGS = $(AM_CPPFLAGS) -DSRCDIR=\"$(srcdir)/chemistry/qc/psi\"
 psitest_LDADD = \
         $(PSILIBS)
 
 
+EXTRA_DIST += ./chemistry/qc/psi/psi.in

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

@@ -98 +98 @@
 scftest_SOURCES = \
         chemistry/qc/scf/scftest.cc
+scftest_CPPFLAGS = $(AM_CPPFLAGS) -DSRCDIR=\"$(srcdir)/chemistry/qc/scf\"
 scftest_LDADD = \
         $(SCFLIBS)
 
 
+EXTRA_DIST += ./chemistry/qc/scf/mpqc.in

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

@@ -75 +75 @@
 wfntest_SOURCES = \
         chemistry/qc/wfn/wfntest.cc
+wfntest_CPPFLAGS = $(AM_CPPFLAGS) -DSRCDIR=\"$(srcdir)/chemistry/qc/wfn\"
 wfntest_LDADD = \
         $(WFNLIBS)

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

@@ -59 +59 @@
 bemtest_SOURCES = \
         chemistry/solvent/bemtest.cc
+bemtest_CPPFLAGS = $(AM_CPPFLAGS) -DSRCDIR=\"$(srcdir)/chemistry/solvent\"
 bemtest_LDADD = \
         $(SOLVENTLIBS)
 
 
+EXTRA_DIST += ./chemistry/solvent/bemtest.in