source: ThirdParty/mpqc_open/src/bin/mpqc/validate@ 2877c5

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
Name Size Rev Age Author Last Change
../
ckpt a844d8   55 years (none)
H2OFRQINPUTS 398fcd   8 years FrederikHeber Converted validate subfolder into autotest suite. - so long only for …
H2OINPUTS 86fb69   8 years FrederikHeber Added scripts to convert check0 to autotest files.
H2OMP2INPUTS 398fcd   8 years FrederikHeber Converted validate subfolder into autotest suite. - so long only for …
input a844d8   55 years (none)
INPUTINPUTS 398fcd   8 years FrederikHeber Converted validate subfolder into autotest suite. - so long only for …
mbpt a844d8   55 years (none)
methods a844d8   55 years (none)
METHODSINPUTS 398fcd   8 years FrederikHeber Converted validate subfolder into autotest suite. - so long only for …
ref a844d8   55 years (none)
atlocal.in 101 bytes ​ 398fcd   8 years FrederikHeber Converted validate subfolder into autotest suite. - so long only for …
basis1.qci 1.6 KB ​ a844d8   55 years (none)
basis2.qci 2.0 KB ​ a844d8   55 years (none)
ccacints.qci 313 bytes ​ a844d8   55 years (none)
ccaintv3.qci 320 bytes ​ a844d8   55 years (none)
checkccaout.pl 5.5 KB ​ a844d8   55 years (none)
checkout.pl 14.7 KB ​ a844d8   55 years (none)
clscf.qci 396 bytes ​ a844d8   55 years (none)
dft.qci 3.4 KB ​ a844d8   55 years (none)
h2o.qci 258 bytes ​ a844d8   55 years (none)
h2ofrq.qci 257 bytes ​ a844d8   55 years (none)
h2omp2.qci 271 bytes ​ a844d8   55 years (none)
hsosscf.qci 608 bytes ​ a844d8   55 years (none)
makeccain.pl.in 1.0 KB ​ a844d8   55 years (none)
Makefile 26.8 KB ​ 22d431   8 years FrederikHeber Changes to mpqc/validate's Makefile to make it work in target check.
Makefile.am 6.8 KB ​ 398fcd   8 years FrederikHeber Converted validate subfolder into autotest suite. - so long only for …
makein.pl 15.5 KB ​ a844d8   55 years (none)
molecuilder_mpqc.in 395 bytes ​ 2877c5   8 years FrederikHeber FIX: mpqc's test programs needed env SCLIBDIR in case of …
mp2r12.qci 318 bytes ​ a844d8   55 years (none)
opt.qci 882 bytes ​ a844d8   55 years (none)
optts.qci 1.1 KB ​ a844d8   55 years (none)
orthog.qci 535 bytes ​ a844d8   55 years (none)
symm1.qci 1.1 KB ​ a844d8   55 years (none)
symm2.qci 661 bytes ​ a844d8   55 years (none)
symm3.qci 7.0 KB ​ a844d8   55 years (none)
testsuite.at 1.7 KB ​ 398fcd   8 years FrederikHeber Converted validate subfolder into autotest suite. - so long only for …
uscf.qci 619 bytes ​ a844d8   55 years (none)
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