Action_Thermostats
Adding_Graph_to_ChangeBondActions
Adding_MD_integration_tests
Adding_StructOpt_integration_tests
AutomationFragmentation_failures
Candidate_v1.6.1
ChemicalSpaceEvaluator
Enhanced_StructuralOptimization
Enhanced_StructuralOptimization_continued
Example_ManyWaysToTranslateAtom
Exclude_Hydrogens_annealWithBondGraph
Fix_Verbose_Codepatterns
ForceAnnealing_with_BondGraph
ForceAnnealing_with_BondGraph_continued
ForceAnnealing_with_BondGraph_continued_betteresults
ForceAnnealing_with_BondGraph_contraction-expansion
Gui_displays_atomic_force_velocity
JobMarket_RobustOnKillsSegFaults
JobMarket_StableWorkerPool
PythonUI_with_named_parameters
Recreated_GuiChecks
StoppableMakroAction
TremoloParser_IncreasedPrecision
TremoloParser_MultipleTimesteps
|
Last change
on this file since 220d2c was 004d5c, checked in by Frederik Heber <heber@…>, 13 years ago |
|
Removed JobMarket as it is now in its own repository.
- added ax_jobmarket.m4.
- added check to configure.ac
- Removed libraries libJobMarket... in Makefile.am's, replaced by
JobMarket_..._LIBS.
- changed some includes that now required JobMarket/ prefix.
Larger change to get JobMarket including its tests out of MoleCuilder:
- configure has new enable-switch for JobMarket. Only then, we tests for its
presence and usability (and also for boost::asio).
- I do not know how to check for AM_CONDITIONAL or config.h values properly in
a shell. Hence, I moved all regression tests dealing with the JobMarket into
their own folder tests/JobMarket with depends on CONDJOBMARKET whether its
included or not, similar to tests/Python.
- TESTFIX: regression tests moved to tests/JobMarket have their paths changed.
- FragmentationAutomationAction is now conditionally compiled in as well.
- some Makefile.am's changed because we now have JobMarket_CFLAGS and _LIBS
similar CodePatterns.
- We use boost::preprocessor to add it dependently on HAVE_JOBMARKET to
src/Actions/GlobalListOfActions.
- TESTFIX: The former required a small change to CodeChecks test
testsuite-globallistofactions_hpp as we can check no longer for the action
name within brackets there.
- FIX: I removed some unnecessary includes (defs.hpp) from MPQCCommandJob...hpp
into the .cpp files.
|
-
Property mode
set to
100644
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File size:
558 bytes
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| Line | |
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| 1 | % Created by MoleCuilder
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| 2 | mpqc: (
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| 3 | savestate = no
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| 4 | do_gradient = yes
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| 5 | mole<CLHF>: (
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| 6 | maxiter = 200
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| 7 | basis = $:basis
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| 8 | molecule = $:molecule
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| 9 | )
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| 10 | freq<MolecularFrequencies>: (
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| 11 | molecule=$:molecule
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| 12 | )
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| 13 | )
|
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| 14 | molecule<Molecule>: (
|
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| 15 | unit = angstrom
|
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| 16 | { atoms geometry } = {
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| 17 | H [ 6.779907327 5.629325419 7.670000000 ]
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| 18 | H [ 6.779907327 5.629325419 5.890000000 ]
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| 19 | H [ 5.889953664 6.887976256 6.780000000 ]
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|---|
| 20 | H [ 7.669860991 6.887976256 6.780000000 ]
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| 21 | C [ 6.779907327 6.258625419 6.780000000 ]
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|---|
| 22 | }
|
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| 23 | )
|
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| 24 | basis<GaussianBasisSet>: (
|
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| 25 | name = "3-21G"
|
|---|
| 26 | molecule = $:molecule
|
|---|
| 27 | )
|
|---|
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