Changeset dfe653 for tests/regression

Timestamp:

Aug 30, 2025, 2:41:31 PM (2 months ago)

Author:

Frederik Heber <frederik.heber@…>

Branches:

Candidate_v1.7.0, stable

Children:

9928ece

Parents:

d25515

git-author:

Frederik Heber <frederik.heber@…> (08/13/25 22:05:47)

git-committer:

Frederik Heber <frederik.heber@…> (08/30/25 14:41:31)

Message:

TESTFIX: Finalizes evaluate stability regression test.

• recomputed the homology file for H2 and C3H8 for 20 MD steps in order to provide a proper stability evaluation.
• DOC: extended userguide on how to obtain homologies in the first place.
• TESTFIX: evaluate-stability lacked argument.

Location:

tests/regression/Fragmentation/EvaluateStability

Files:

• post/BondFragment_Stability.csv (added)
• pre/H2.data (added)
• pre/homology-6-31G.dat (modified) (1 diff)
• pre/homology-H2.dat (added)
• testsuite-fragmentation-evaluate-stability.at (modified) (1 diff)

tests/regression/Fragmentation/EvaluateStability/pre/homology-6-31G.dat

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3 0 2.24392459480056026e+01 2.03694536646642561e+01 1.89015444724835504e+01 1 1.00000000000000000e+00 3 0 2.23352820141744211e+01 1.75072263093457394e+01 1.72282451588730332e+01 1 1.00000000000000000e+00 3 0 2.23354741327891091e+01 1.74926159774680734e+01 2.05495064187840768e+01 1 1.00000000000000000e+00 3 0 1.76149295081467123e+01 2.13259001202827605e+01 1.88957434523796017e+01 6 4.00000000000000000e+00 3 0 1.91264434601571480e+01 2.27249940794412346e+01 1.89036893609914074e+01 1 1.00000000000000000e+00 3 0 1.64445738986409076e+01 2.16812046749575948e+01 2.05531816017283084e+01 1 1.00000000000000000e+00 3 0 1.64557560683036854e+01 2.16878489500216602e+01 1.72319107602828936e+01 1 1.00000000000000000e+00 10 0 0 1 0 2 0 3 0 7 3 4 3 5 3 6 7 8 7 9 7 10 -1.17885285408510669e+02 -2.43377051418747214e-03 0 2 0 1 1 8 6 4 3 2 0 1 6 8 6 6 2 11 0 3 0 1.86931957694197841e+01 1.86083505630643629e+01 1.88943173475887640e+01 6 4.00000000000000000e+00 3 0 1.79713898537236609e+01 1.75917812944751155e+01 2.05365260109661278e+01 1 1.00000000000000000e+00 3 0 1.79699839004983382e+01 1.75926856201635395e+01 1.72521459880260259e+01 1 1.00000000000000000e+00 3 0 2.16142179683919089e+01 1.84823045734152487e+01 1.88932317683030249e+01 6 4.00000000000000000e+00 3 0 2.24396216121150758e+01 2.03706102627628276e+01 1.89015522558869513e+01 1 1.00000000000000000e+00 3 0 2.23355419448503163e+01 1.75066288312784195e+01 1.72272646085924244e+01 1 1.00000000000000000e+00 3 0 2.23357359376952367e+01 1.74920036133299455e+01 2.05504769574853725e+01 1 1.00000000000000000e+00 3 0 1.76148956026830241e+01 2.13259824667934659e+01 1.88957433220829927e+01 6 4.00000000000000000e+00 3 0 1.91274126074531985e+01 2.27257285673670388e+01 1.89036968399599488e+01 1 1.00000000000000000e+00 3 0 1.64439101802352816e+01 2.16812504851280927e+01 2.05541526669072674e+01 1 1.00000000000000000e+00 3 0 1.64551055598575076e+01 2.16878989030384446e+01 1.72309307729705523e+01 1 1.00000000000000000e+00 10 0 0 1 0 2 0 3 0 7 3 4 3 5 3 6 7 8 7 9 7 10 -1.17885318835744940e+02 -2.43751436742911665e-03 0

tests/regression/Fragmentation/EvaluateStability/testsuite-fragmentation-evaluate-stability.at

@@ -21 +21 @@
 AT_KEYWORDS([fragmentation evaluate-stability molecule])
 
+# In order to re-create this homology file one first needs to load an H2.data, MD for 20 steps (default values)
+# Then load C3H8.data (at step 0), MD for 20 steps. Finally, save the homology file.
+
 homologyfile=homology-6-31G.dat
-file=test.data
+file=C3H8.data
 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Fragmentation/EvaluateStability/pre/$file $file], 0)
 AT_CHECK([chmod u+w $file], 0)
-AT_CHECK([../../molecuilder -i $file --select-all-atoms --correct-bonddegree --select-all-molecules --parse-homologies ${abs_top_srcdir}/tests/regression/Fragmentation/EvaluateStability/pre/$homologyfile --evaluate-stability], 0, [ignore], [ignore])
+AT_CHECK([../../molecuilder -i $file --select-all-atoms --correct-bonddegree --select-all-molecules --parse-homologies ${abs_top_srcdir}/tests/regression/Fragmentation/EvaluateStability/pre/$homologyfile --evaluate-stability BondFragment_Stability.csv], 0, [ignore], [ignore])
+AT_CHECK([diff BondFragment_Stability.csv ${abs_top_srcdir}/tests/regression/Fragmentation/EvaluateStability/post/BondFragment_Stability.csv], 0, [ignore], [ignore])
+
 
 AT_CLEANUP