Changeset f45a91 for tests


Ignore:
Timestamp:
Nov 11, 2016, 2:25:37 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, Automaking_mpqc_open, 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, 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_CodePatterns, Subpackage_JobMarket, Subpackage_LinearAlgebra, Subpackage_levmar, Subpackage_mpqc_open, Subpackage_vmg, ThirdParty_MPQC_rebuilt_buildsystem, TremoloParser_IncreasedPrecision, TremoloParser_MultipleTimesteps, Ubuntu_1604_changes, stable
Children:
4ecb2d
Parents:
1155ba
git-author:
Frederik Heber <heber@…> (11/03/16 12:10:00)
git-committer:
Frederik Heber <heber@…> (11/11/16 14:25:37)
Message:

TESTFIX: Redid all homology containers for potential fitting regression tests.

  • TESTFIX: removed XFAILs from potential regression tests.
  • TESTFIX: Need to change improper particle types order in regression test as the order in the binding model has changed.
Location:
tests/regression/Potential/FitPotential
Files:
6 edited

Legend:

Unmodified
Added
Removed

  • tests/regression/Potential/FitPotential/pre/angle_homology.dat

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  • tests/regression/Potential/FitPotential/pre/improper_homology.dat

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  • tests/regression/Potential/FitPotential/pre/length_homology.dat

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  • tests/regression/Potential/FitPotential/pre/lj_homology.dat

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  • tests/regression/Potential/FitPotential/pre/torsion_homology.dat

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11.827794962515481 11.130486072729857 1 1 13 0 0 12 0 2 0 3 0 1 1 4 1 5 1 10 6 11 7 11 8 10 9 10 10 11 11 13 0.00050576366461996258 0 2 0 1 1 10 6 4 4 2 0 1 6 10 6 6 3 14 0 3 0 11.130486072729857 12.307785363614528 11.130486072729857 6 6 3 0 13.490753832464934 10.637267589710758 11.130486072729857 6 6 3 0 11.130486072729857 13.496423010430671 9.4486299428946161 1 1 3 0 11.130486072729857 13.496423010430671 12.8123422025651 1 1 3 0 13.490753832464934 9.4486299428946161 9.4486299428946161 1 1 3 0 13.490753832464934 9.4486299428946161 12.8123422025651 1 1 3 0 18.213179077923662 9.4486299428946161 12.8123422025651 1 1 3 0 18.213179077923662 9.4486299428946161 9.4486299428946161 1 1 3 0 15.852911318188585 13.496423010430671 12.8123422025651 1 1 3 0 15.852911318188585 13.496423010430671 9.4486299428946161 1 1 3 0 15.852911318188585 12.307785363614528 11.130486072729857 6 6 3 0 18.213179077923662 10.637267589710758 11.130486072729857 6 6 3 0 9.4486299428946161 11.117257990809806 11.130486072729857 1 1 3 0 19.895035207758905 11.827794962515481 11.130486072729857 1 1 13 0 0 12 0 2 0 3 0 1 1 4 1 5 1 10 6 11 7 11 8 10 9 10 10 11 11 13 0.00050576366461996258 0 2 0 1 1 10 6 4 4 2 0 1 6 10 6 6 3 14 0 3 0 11.130486072729857 12.307785363614528 11.130486072729857 6 6 3 0 13.490753832464934 10.637267589710758 11.130486072729857 6 6 3 0 11.130486072729857 13.496423010430671 9.4486299428946161 1 1 3 0 11.130486072729857 13.496423010430671 12.8123422025651 1 1 3 0 13.490753832464934 9.4486299428946161 9.4486299428946161 1 1 3 0 13.490753832464934 9.4486299428946161 12.8123422025651 1 1 3 0 18.213179077923662 9.4486299428946161 12.8123422025651 1 1 3 0 18.213179077923662 9.4486299428946161 9.4486299428946161 1 1 3 0 15.852911318188585 13.496423010430671 12.8123422025651 1 1 3 0 15.852911318188585 13.496423010430671 9.4486299428946161 1 1 3 0 15.852911318188585 12.307785363614528 11.130486072729857 6 6 3 0 18.213179077923662 10.637267589710758 11.130486072729857 6 6 3 0 9.4486299428946161 11.117257990809806 11.130486072729857 1 1 3 0 19.895035207758905 11.827794962515481 11.130486072729857 1 1 13 0 0 12 0 2 0 3 0 1 1 4 1 5 1 10 6 11 7 11 8 10 9 10 10 11 11 13 0.00050576366461996258 0 2 0 1 1 10 6 4 4 2 0 1 6 10 6 6 3 14 0 3 0 11.130486072729857 12.307785363614528 11.130486072729857 6 6 3 0 13.490753832464934 10.637267589710758 11.130486072729857 6 6 3 0 11.130486072729857 13.496423010430671 9.4486299428946161 1 1 3 0 11.130486072729857 13.496423010430671 12.8123422025651 1 1 3 0 13.490753832464934 9.4486299428946161 9.4486299428946161 1 1 3 0 13.490753832464934 9.4486299428946161 12.8123422025651 1 1 3 0 18.213179077923662 9.4486299428946161 12.8123422025651 1 1 3 0 18.213179077923662 9.4486299428946161 9.4486299428946161 1 1 3 0 15.852911318188585 13.496423010430671 12.8123422025651 1 1 3 0 15.852911318188585 13.496423010430671 9.4486299428946161 1 1 3 0 15.852911318188585 12.307785363614528 11.130486072729857 6 6 3 0 18.213179077923662 10.637267589710758 11.130486072729857 6 6 3 0 9.4486299428946161 11.117257990809806 11.130486072729857 1 1 3 0 19.895035207758905 11.827794962515481 11.130486072729857 1 1 13 0 0 12 0 2 0 3 0 1 1 4 1 5 1 10 6 11 7 11 8 10 9 10 10 11 11 13 0.00050576366461996258 0

  • tests/regression/Potential/FitPotential/testsuite-potential-fit-potential.at

    r1155ba rf45a91  
    7878AT_KEYWORDS([potential parse-homologies fit-potential harmonic_angle])
    7979AT_SKIP_IF([../../molecuilder --help fit-potential; if test $? -eq 5; then /bin/true; else /bin/false; fi])
    80 AT_XFAIL_IF([/bin/true])
    8180# homology files probably originate from Labspace/PotentialFitting/WaterAngle
    8281# recreate homology file: PYTHONPATH=... /usr/bin/python .../tests/regression/Potential/FitPotential/pre/measurement_function.py angle_common.pdb 2 0 0 5 4 127.0.0.1 2050 6-311G* 1 2. 10 .../share/molecuilder/data/bondtables/bondtable.dat
    … …  
    107106AT_KEYWORDS([potential parse-homologies fit-potential torsion])
    108107AT_SKIP_IF([../../molecuilder --help fit-potential; if test $? -eq 5; then /bin/true; else /bin/false; fi])
    109 AT_XFAIL_IF([/bin/true])
    110108# homology files probably originate from Labspace/PotentialFitting/Butane
    111109# recreate homology file: PYTHONPATH=... /usr/bin/python .../tests/regression/Potential/FitPotential/pre/measurement_function.py torsion_common.pdb 4 0 0 5 4 127.0.0.1 2050 6-311G* 1 2. 10 .../share/molecuilder/data/bondtables/bondtable.dat
    … …  
    136134AT_KEYWORDS([potential parse-homologies fit-potential improper])
    137135AT_SKIP_IF([../../molecuilder --help fit-potential; if test $? -eq 5; then /bin/true; else /bin/false; fi])
    138 AT_XFAIL_IF([/bin/true])
    139136# homology files probably originate from Labspace/PotentialFitting/Ammonia
    140137# recreate homology file: PYTHONPATH=... /usr/bin/python .../tests/regression/Potential/FitPotential/pre/measurement_function.py improper_common.pdb 2 0 0 5 4 127.0.0.1 2050 6-311G* 1 2. 10 .../share/molecuilder/data/bondtables/bondtable.dat
    … …  
    151148        --fit-potential \
    152149                --potential-type "improper" \
    153                 --potential-charges 1 7 1 1 \
     150                --potential-charges 7 1 1 1 \
    154151                --fragment-charges 7 1 1 1 \
    155152                --set-threshold 3e-4 \
    … …  
    158155AT_CHECK([grep "Best parameters with L2 error" stdout | awk '{if ($8 > 3e-4) exit 1}'], 0, [ignore], [ignore])
    159156# check parameters to printed precision
    160 AT_CHECK([grep "improper:.*particle_type1=1,.*particle_type2=7,.*particle_type3=1,.*particle_type4=1,.*spring_constant=.*,.*equilibrium_distance=.*;" improper.potentials], 0, [ignore], [ignore])
    161 #AT_CHECK([grep "improper:.*particle_type1=1,.*particle_type2=7,.*particle_type3=1,.*particle_type4=1,.*spring_constant=1.02.*,.*equilibrium_distance=0.85.*;" improper.potentials], 0, [ignore], [ignore])
     157AT_CHECK([grep "improper:.*particle_type1=7,.*particle_type2=1,.*particle_type3=1,.*particle_type4=1,.*spring_constant=.*,.*equilibrium_distance=.*;" improper.potentials], 0, [ignore], [ignore])
     158#AT_CHECK([grep "improper:.*particle_type1=7,.*particle_type2=1,.*particle_type3=1,.*particle_type4=1,.*spring_constant=1.02.*,.*equilibrium_distance=0.85.*;" improper.potentials], 0, [ignore], [ignore])
    162159
    163160AT_CLEANUP
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