source:

Revision Log Mode:


Legend:

Added
Modified
Copied or renamed
Graph Diff Rev Age Author Log Message
(edit) @3e334e   7 years frederik.heber Merge branch 'AutomationFragmentation_failures' into Candidate_v1.6.1 Candidate_v1.6.1 ChemicalSpaceEvaluator
(edit) @2ee2cc   7 years frederik.heber TESTS: Reactivated again all tests related to bond graph optimization. Candidate_v1.6.1 ChemicalSpaceEvaluator Exclude_Hydrogens_annealWithBondGraph
(edit) @3183f5   7 years frederik.heber DOCU: Added explanation of bond graph optimization to userguide. Candidate_v1.6.1 ChemicalSpaceEvaluator Exclude_Hydrogens_annealWithBondGraph
(edit) @0682c2   7 years frederik.heber Excluded hydrogens due to their small mass from spreading updates. - … Candidate_v1.6.1 ChemicalSpaceEvaluator Exclude_Hydrogens_annealWithBondGraph
(edit) @bd19c1   7 years frederik.heber Capping BB update step at 0.2 and general BB stepwidth at maximum of … Candidate_v1.6.1 ChemicalSpaceEvaluator Exclude_Hydrogens_annealWithBondGraph ForceAnnealing_with_BondGraph_contraction-expansion
(edit) @06536b   7 years frederik.heber annealWithBondGraph_BarzilaiBorwein() is using getBBStepWidth(), too. Candidate_v1.6.1 ChemicalSpaceEvaluator Exclude_Hydrogens_annealWithBondGraph ForceAnnealing_with_BondGraph_contraction-expansion
(edit) @8c0ac9   7 years frederik.heber TESTFIX: Made integration tests for structure optimization of water … Candidate_v1.6.1 ChemicalSpaceEvaluator Exclude_Hydrogens_annealWithBondGraph ForceAnnealing_with_BondGraph_contraction-expansion
(edit) @e72d94   7 years frederik.heber TESTFIX: threshold check in integration tests on structure … Candidate_v1.6.1 ChemicalSpaceEvaluator Exclude_Hydrogens_annealWithBondGraph ForceAnnealing_with_BondGraph_contraction-expansion
(edit) @31baf0   7 years frederik.heber TESTFIX: Readded missing Structure Optimization integration tests. - … Candidate_v1.6.1 ChemicalSpaceEvaluator Exclude_Hydrogens_annealWithBondGraph ForceAnnealing_with_BondGraph_contraction-expansion
(edit) @b3aaf4   7 years frederik.heber Preventing cancelling updates for optimization with bond graph. - we … Candidate_v1.6.1 ChemicalSpaceEvaluator Exclude_Hydrogens_annealWithBondGraph ForceAnnealing_with_BondGraph_contraction-expansion
(edit) @883d98   7 years frederik.heber FIX: Removed deltat reduction from anneal_BarzilaiBorwein() as it … Candidate_v1.6.1 ChemicalSpaceEvaluator Exclude_Hydrogens_annealWithBondGraph ForceAnnealing_with_BondGraph_contraction-expansion
(edit) @a6c11a   7 years frederik.heber All failures in FragmentationAutomation are explained by log statements. AutomationFragmentation_failures Candidate_v1.6.1 ChemicalSpaceEvaluator
Note: See TracRevisionLog for help on using the revision log.