Action_Thermostats
Adding_Graph_to_ChangeBondActions
Adding_MD_integration_tests
Adding_StructOpt_integration_tests
AutomationFragmentation_failures
Candidate_v1.6.1
Candidate_v1.7.0
ChemicalSpaceEvaluator
Enhanced_StructuralOptimization
Enhanced_StructuralOptimization_continued
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
stable
|
Last change
on this file since 966ce7 was c015b3, checked in by Frederik Heber <heber@…>, 14 years ago |
|
Added enable-switches for Qt-based GUI and python module and scripts.
- note that encapsulation in AS_IF is absolutely required as otherwise
lateron checks will produce strange errors as required checks reside
in an unseen if ..; then branch, initiated by AC_PROG() ... or other
contained macros.
- Added AM_CONDITIIONAL's to modify Makefile.ams depending on above enable
switches.
- AM_COND_IF controls whether certain Makefile's are produced or not.
- moved Python regression tests into own folder to control whether they
are executed or not.
- molecuildergui and libMolecuilderQtUI are only compiled with qtgui
enabled.
- same for pyMoleCuilder and its scripts only when python enabled.
|
-
Property mode
set to
100644
|
|
File size:
243 bytes
|
| Rev | Line | |
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| [6c61a9] | 1 | particles {
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| 2 | particle: particle_type=Argon, element_name=Ar, sigma=1, epsilon=1, sigma14=1, epsilon14=1, mass=1, free=3, charge=0;
|
|---|
| 3 | };
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| 4 | nonbonded_2body_potentials {
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| 5 | ljspline: particle_type1=Argon, particle_type2=Argon, r_cut=2.3, r_l=1.9;
|
|---|
| 6 | };
|
|---|
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