Changeset 86cff86 for tests/regression/Molecules/6/post/test2.conf

Timestamp:

Jul 7, 2010, 11:53:05 AM (15 years ago)

Author:

Frederik Heber <heber@…>

Branches:

Action_Thermostats, Add_AtomRandomPerturbation, Add_FitFragmentPartialChargesAction, Add_RotateAroundBondAction, Add_SelectAtomByNameAction, Added_ParseSaveFragmentResults, AddingActions_SaveParseParticleParameters, Adding_Graph_to_ChangeBondActions, Adding_MD_integration_tests, Adding_ParticleName_to_Atom, Adding_StructOpt_integration_tests, AtomFragments, Automaking_mpqc_open, AutomationFragmentation_failures, Candidate_v1.5.4, Candidate_v1.6.0, Candidate_v1.6.1, ChangeBugEmailaddress, ChangingTestPorts, ChemicalSpaceEvaluator, CombiningParticlePotentialParsing, 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_BoundInBox_CenterInBox_MoleculeActions, Fix_ChargeSampling_PBC, Fix_ChronosMutex, Fix_FitPartialCharges, Fix_FitPotential_needs_atomicnumbers, Fix_ForceAnnealing, Fix_IndependentFragmentGrids, Fix_ParseParticles, Fix_ParseParticles_split_forward_backward_Actions, Fix_PopActions, Fix_QtFragmentList_sorted_selection, Fix_Restrictedkeyset_FragmentMolecule, Fix_StatusMsg, Fix_StepWorldTime_single_argument, Fix_Verbose_Codepatterns, Fix_fitting_potentials, Fixes, ForceAnnealing_goodresults, ForceAnnealing_oldresults, ForceAnnealing_tocheck, ForceAnnealing_with_BondGraph, ForceAnnealing_with_BondGraph_continued, ForceAnnealing_with_BondGraph_continued_betteresults, ForceAnnealing_with_BondGraph_contraction-expansion, FragmentAction_writes_AtomFragments, FragmentMolecule_checks_bonddegrees, GeometryObjects, Gui_Fixes, Gui_displays_atomic_force_velocity, ImplicitCharges, IndependentFragmentGrids, IndependentFragmentGrids_IndividualZeroInstances, IndependentFragmentGrids_IntegrationTest, IndependentFragmentGrids_Sole_NN_Calculation, JobMarket_RobustOnKillsSegFaults, JobMarket_StableWorkerPool, JobMarket_unresolvable_hostname_fix, MoreRobust_FragmentAutomation, ODR_violation_mpqc_open, PartialCharges_OrthogonalSummation, PdbParser_setsAtomName, PythonUI_with_named_parameters, QtGui_reactivate_TimeChanged_changes, Recreated_GuiChecks, Rewrite_FitPartialCharges, RotateToPrincipalAxisSystem_UndoRedo, SaturateAtoms_findBestMatching, SaturateAtoms_singleDegree, StoppableMakroAction, Subpackage_CodePatterns, Subpackage_JobMarket, Subpackage_LinearAlgebra, Subpackage_levmar, Subpackage_mpqc_open, Subpackage_vmg, Switchable_LogView, ThirdParty_MPQC_rebuilt_buildsystem, TrajectoryDependenant_MaxOrder, TremoloParser_IncreasedPrecision, TremoloParser_MultipleTimesteps, TremoloParser_setsAtomName, Ubuntu_1604_changes, stable

Children:

ed6dd8

Parents:

192f6e

Message:

InputAction now parses all possible formats, not only pcp.

• new function FormatParserStorage::get() that checks on the suffix and calls the load() function of the respective specialized FormatParser.
• InputAction changed such that ...
  • prefix and suffix are extracted.
  • FormatParserStorage::get() is used.
  • empty configs are handled, too.
• FormatParserStorage::ParserSuffix changed, removed ".conf".
• TESTFIX: renamed all files to diff accordingly: .conf.xyz -> .xyz, .conf.in -> .in
• BUGFIX: xyz files were written without initial tab in front of comment, fix in ParserUnitTest necessary (i.e. a tab was missing there as we always write it now)
• ChangeElementAction: now needs --atom-by-id and takes the element as argument

File:

• tests/regression/Molecules/6/post/test2.conf (moved) (moved from tests/regression/Simple_configuration/4/post/test.conf ) (4 diffs)

tests/regression/Molecules/6/post/test2.conf

@@ -35 +35 @@
 RelEpsTotalE    1e-07   # relative change in total energy
 RelEpsKineticE  1e-05   # relative change in kinetic energy
-MaxMinStopStep  2       # check every ..th steps
+MaxMinStopStep  10      # check every ..th steps
 MaxMinGapStopStep       1       # check every ..th steps
 
@@ -42 +42 @@
 InitRelEpsTotalE        1e-05   # relative change in total energy
 InitRelEpsKineticE      0.0001  # relative change in kinetic energy
-InitMaxMinStopStep      2       # check every ..th steps
+InitMaxMinStopStep      10      # check every ..th steps
 InitMaxMinGapStopStep   1       # check every ..th steps
 
@@ -55 +55 @@
 RiemannTensor   0       # (Use metric)
 PsiType         0       # 0 - doubly occupied, 1 - SpinUp,SpinDown
-MaxPsiDouble    2       # here: specifying both maximum number of SpinUp- and -Down-states
-PsiMaxNoUp      2       # here: specifying maximum number of SpinUp-states
-PsiMaxNoDown    2       # here: specifying maximum number of SpinDown-states
+MaxPsiDouble    10      # here: specifying both maximum number of SpinUp- and -Down-states
+PsiMaxNoUp      10      # here: specifying maximum number of SpinUp-states
+PsiMaxNoDown    10      # here: specifying maximum number of SpinDown-states
 AddPsis         0       # Additional unoccupied Psis for bandgap determination
 
@@ -64 +64 @@
 IsAngstroem     1       # 0 - Bohr, 1 - Angstroem
 RelativeCoord   0       # whether ion coordinates are relative (1) or absolute (0)
-MaxTypes        1       # maximum number of different ion types
+MaxTypes        2       # maximum number of different ion types
 
 # Ion type data (PP = PseudoPotential, Z = atomic number)
 #Ion_TypeNr.    Amount  Z       RGauss  L_Max(PP)L_Loc(PP)IonMass       # chemical name, symbol
-Ion_Type1       1       6       1.0     3       3       12.01100000000  Carbon  C
+Ion_Type1       8       1       1.0     3       3       1.00800000000   Hydrogen        H
+Ion_Type2       3       6       1.0     3       3       12.01100000000  Carbon  C
 #Ion_TypeNr._Nr.R[0]    R[1]    R[2]    MoveType (0 MoveIon, 1 FixedIon)
-Ion_Type1_1     10.000000000    10.000000000    10.000000000    0 # molecule nr 0
+Ion_Type1_1     8.782085945     1.645886050     1.645886050     0 # molecule nr 0
+Ion_Type1_2     8.782085945     1.645886050     3.425886024     0 # molecule nr 1
+Ion_Type1_3     9.672039608     2.904536878     2.535886037     0 # molecule nr 2
+Ion_Type1_4     7.532785963     3.787886018     1.645886050     0 # molecule nr 3
+Ion_Type1_5     7.532785963     3.787886018     3.425886024     0 # molecule nr 4
+Ion_Type1_6     5.393632318     2.904536877     2.535886037     0 # molecule nr 5
+Ion_Type1_7     6.283585982     1.645886050     1.645886050     0 # molecule nr 6
+Ion_Type1_8     6.283585982     1.645886050     3.425886024     0 # molecule nr 7
+Ion_Type2_1     8.782085945     2.275186040     2.535886037     0 # molecule nr 8
+Ion_Type2_2     7.532785963     3.158586027     2.535886037     0 # molecule nr 9
+Ion_Type2_3     6.283585982     2.275186040     2.535886037     0 # molecule nr 10