Action_Thermostats
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 b10593 was 16c6f7, checked in by Frederik Heber <heber@…>, 9 years ago |
|
TESTFIX: Recreated fragmentation results and homology containers for all associated fragmentation and potential tests.
- TESTS: added way how to create .dat files for all fitting regression tests.
- TESTFIX: Removed again all XFAILs from tests parsing fragmentation results or
homologies.
- TESTFIX: needed to slightly modify fitted potential values and charges.
|
-
Property mode
set to
100644
|
|
File size:
266 bytes
|
| Rev | Line | |
|---|
| [87662aa] | 1 | particles {
|
|---|
| [16c6f7] | 2 | particle: particle_type=H1, element_name=H, sigma=0, epsilon=0, sigma14=0, epsilon14=0, mass=0, free=3, charge=0.345141182;
|
|---|
| 3 | particle: particle_type=O1, element_name=O, sigma=0, epsilon=0, sigma14=0, epsilon14=0, mass=0, free=3, charge=-0.6905946281;
|
|---|
| [87662aa] | 4 | }
|
|---|
Note:
See
TracBrowser
for help on using the repository browser.
