source: Makefile.am@ fbf005

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 PartialCharges_OrthogonalSummation PythonUI_with_named_parameters QtGui_reactivate_TimeChanged_changes Recreated_GuiChecks RotateToPrincipalAxisSystem_UndoRedo StoppableMakroAction TremoloParser_IncreasedPrecision TremoloParser_MultipleTimesteps Ubuntu_1604_changes stable
Last change on this file since fbf005 was fbf005, checked in by Frederik Heber <heber@…>, 8 years ago

HUGE: Extracted libmolecuilder_mpqc that is now linked to poolworker.

  • This stops the problems with MemDebug and mpqc when linking against libLinearAlgebra in debug mode: static global variables in libLinAlg are allocated using MemDebug (prefixed with a checksum) but are deallocated using normal libc's free() on exit. This causes an invalid free() as the ptr given to free points inside the block and not at its start. The problem comes from mpqc's use of own new and delete implementation. I'm guessing its reference counting is the culprit. Hence, we need to separate these two compilations from another in different units/libraries. Therefore, we have split off libmolecuilder_mpqc, .._mpqc_extract and additionally place the MPQCJob::Work() implementation inside libMolecuilderJobs_Work.
  • libmolecuilder_mpqc contains all MPQC's code in mpqc.cc (and linked libraries) that is not the main() function.
  • libmolecuilder_mpqc_extract contains functions that extract results such as energies, forces, charge grids from the obtained mpqc solution. These were added by myself to the mpqc code before.
  • molecuilder_mpqc is then linked against a NoOp .._extract library version. Thereby, it does not use any of the Molecuilder or related libraries and does not come in contact with MemDebug.
  • molecuilder_poolworker however is linked with the full .._extract library and hence performs these extractions.
  • poolworker now executes MPQCJob, MPQCCommandJob, and VMGJob and therefore needs to enforce binding to all of them.
  • TESTS: renamed molecuilder_mpqc.in to molecuilder_poolworker.in.
  • Property mode set to 100644
File size: 948 bytes
Line 
1ACLOCAL_AMFLAGS = -I m4
2
3SUBDIRS = ThirdParty data/icons src src/unittests src/Tesselation/TriangleMatcher src/Bond/AdjacencyMatcher tests utils doc
4
5AUTOMAKE_OPTIONS = subdir-objects
6
7EXTRA_DIST = \
8 bootstrap \
9 debian/changelog \
10 debian/compat \
11 debian/control \
12 debian/copyright \
13 debian/molecuilder.install \
14 debian/molecuilder-dev.install \
15 debian/rules \
16 debian/source/format \
17 m4/ac_doxygen.m4 \
18 m4/acx_compilerflags.m4 \
19 m4/acx_pthread.m4 \
20 m4/ax_check_gl.m4 \
21 m4/ax_check_glu.m4 \
22 m4/ax_codepatterns.m4 \
23 m4/ax_lang_compiler_ms.m4 \
24 m4/ax_molecuilder.m4 \
25 m4/ax_python.m4 \
26 m4/boost.m4 \
27 m4/cppunit.m4
28
29.PHONY: doc extracheck installextracheck
30doc:
31 mkdir -p ${DX_DOCDIR}
32 cd doc && $(MAKE) doxygen-doc
33
34guicheck:
35 cd tests && $(MAKE) guicheck
36extracheck:
37 cd tests && $(MAKE) extracheck
38installextracheck:
39 cd tests && $(MAKE) installextracheck
40examples:
41 cd tests && $(MAKE) examples
42
43unity:
44 cd src && $(MAKE) unity
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