Changeset d25515 for tests/regression/Analysis

Timestamp:

Aug 13, 2025, 10:04:51 PM (2 months ago)

Author:

Frederik Heber <frederik.heber@…>

Branches:

Candidate_v1.7.0, stable

Children:

dfe653

Parents:

f5e28b

Message:

TESTFIX: Finalizes pair correlation agains element regression test case.

• This originated in d9e1d1e30 where we did not select any atoms. This resulted in bins with all zero.

File:

• tests/regression/Analysis/PairCorrelation/testsuite-analysis-pair-correlation.at (modified) (1 diff)

tests/regression/Analysis/PairCorrelation/testsuite-analysis-pair-correlation.at

@@ -41 +41 @@
 # here, we correlate all atoms against all of a single element
 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Analysis/PairCorrelation/pre/test.conf .], 0)
-AT_CHECK([../../molecuilder -i test.conf  -v 3 --set-boundary-conditions Wrap Wrap Wrap --pair-correlation --elements 8 --output-file output.csv --bin-output-file bin_output.csv --bin-start 0 --bin-end 20], 0, [stdout], [stderr])
+AT_CHECK([../../molecuilder -i test.conf  -v 3 --select-atom-by-element H --set-boundary-conditions Wrap Wrap Wrap --pair-correlation --elements 8 --output-file output.csv --bin-output-file bin_output.csv --bin-start 0 --bin-end 20], 0, [stdout], [stderr])
 AT_CHECK([fgrep "Begin of PairCorrelation" stdout], 0, [ignore], [ignore])
 #AT_CHECK([file=output.csv; diff $file ${abs_top_srcdir}/tests/regression/Analysis/PairCorrelation/post/output.csv], 0, [ignore], [ignore])