source: tests/regression/Atoms/Remove/post/test.in@ 3fb9ab

Action_Thermostats Add_AtomRandomPerturbation Add_FitFragmentPartialChargesAction Add_RotateAroundBondAction Add_SelectAtomByNameAction Adding_Graph_to_ChangeBondActions Adding_MD_integration_tests Adding_StructOpt_integration_tests Automaking_mpqc_open AutomationFragmentation_failures Candidate_v1.5.4 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 EmpiricalPotential_contain_HomologyGraph_documentation Enable_parallel_make_install Enhance_userguide Enhanced_StructuralOptimization Enhanced_StructuralOptimization_continued Example_ManyWaysToTranslateAtom Exclude_Hydrogens_annealWithBondGraph FitPartialCharges_GlobalError Fix_ChargeSampling_PBC Fix_ChronosMutex Fix_FitPartialCharges Fix_FitPotential_needs_atomicnumbers Fix_ForceAnnealing Fix_IndependentFragmentGrids Fix_ParseParticles Fix_ParseParticles_split_forward_backward_Actions 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_IndividualZeroInstances IndependentFragmentGrids_IntegrationTest IndependentFragmentGrids_Sole_NN_Calculation 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_CodePatterns Subpackage_JobMarket Subpackage_LinearAlgebra Subpackage_levmar Subpackage_mpqc_open Subpackage_vmg ThirdParty_MPQC_rebuilt_buildsystem TrajectoryDependenant_MaxOrder TremoloParser_IncreasedPrecision TremoloParser_MultipleTimesteps Ubuntu_1604_changes stable
Last change on this file since 3fb9ab was 3fb9ab, checked in by Frederik Heber <heber@…>, 8 years ago

FIX: Preventing MPQC from using old temp files for restart.

  • TESTFIX: needed to add "checkstate=no" to file contents contained in unit test.
  • TESTFIX: needed to adapt all check .in files of MPQC and other regression tests.
  • Property mode set to 100644
File size: 426 bytes
RevLine 
[3610bb]1% Created by MoleCuilder
2mpqc: (
[e3c4c5]3 checkpoint = no
[3fb9ab]4 restart = no
[3610bb]5 savestate = no
6 do_gradient = yes
7 mole<MBPT2>: (
8 basis = $:basis
9 molecule = $:molecule
[61d69a4]10 memory = 16000000
[3610bb]11 reference<CLHF>: (
[bb74ba]12 maxiter = 1000
[3610bb]13 basis = $:basis
14 molecule = $:molecule
[61d69a4]15 memory = 16000000
[3610bb]16 )
17 )
18)
19molecule<Molecule>: (
20 unit = angstrom
21 { atoms geometry } = {
22 }
23)
24basis<GaussianBasisSet>: (
25 name = "3-21G"
26 molecule = $:molecule
27)
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