Changeset 8c0ac9 for tests/integration

Timestamp:

Jun 20, 2018, 8:21:14 AM (7 years ago)

Author:

Frederik Heber <frederik.heber@…>

Branches:

Candidate_v1.6.1, ChemicalSpaceEvaluator, Exclude_Hydrogens_annealWithBondGraph, ForceAnnealing_with_BondGraph_contraction-expansion

Children:

06536b

Parents:

e72d94

git-author:

Frederik Heber <frederik.heber@…> (06/14/18 11:49:03)

git-committer:

Frederik Heber <frederik.heber@…> (06/20/18 08:21:14)

Message:

TESTFIX: Made integration tests for structure optimization of water and methane stricter.

• bond graph optimization seems to reach far lower values in 30 steps.

Location:

tests/integration/StructureOptimization

Files:

• testsuite-integration-structureoptimization-methane.at (modified) (1 diff)
• testsuite-integration-structureoptimization-water.at (modified) (1 diff)

tests/integration/StructureOptimization/testsuite-integration-structureoptimization-methane.at

@@ -73 +73 @@
 components=`grep "at step #30 are (.*,.*,.*)" stdout | sed -e "s#.*(\(.*\),\(.*\),\(.*\)).*#\1\t\2\t\3#"`
 echo "remaining components are ($components)"
-threshold="1.2e-3"
+threshold="2e-4"
 AT_CHECK([echo "$components" | awk -v threshold="$threshold" -F"\t" '{ for (i=0;i<3;++i) { if ((($i+0.) > (threshold+0.)) || (($i+0.) < (-threshold+0.))) exit 5} }'], 0, [ignore], [ignore], [kill $server_pid $worker_pid])
 

tests/integration/StructureOptimization/testsuite-integration-structureoptimization-water.at

@@ -73 +73 @@
 components=`grep "at step #30 are (.*,.*,.*)" stdout | sed -e "s#.*(\(.*\),\(.*\),\(.*\)).*#\1\t\2\t\3#"`
 echo "remaining components are ($components)"
-threshold="6e-4"
+threshold="3e-5"
 AT_CHECK([echo "$components" | awk -v threshold="$threshold" -F"\t" '{ for (i=0;i<3;++i) { if ((($i+0.) > (threshold+0.)) || (($i+0.) < (-threshold+0.))) exit 5} }'], 0, [ignore], [ignore], [kill $server_pid $worker_pid])