[Debichem-devel] Bug#1059176: votca: FTBFS on ppc64el: test failure

[Sebastian Ramacher]

Source: votca
Version: 2023-1
Severity: serious
Tags: ftbfs
Justification: fails to build from source (but built successfully in the past)
X-Debbugs-Cc: sramacher at debian.org

https://buildd.debian.org/status/fetch.php?pkg=votca&arch=ppc64el&ver=2023-1%2Bb1&stamp=1702939075&raw=0

248: ␛[1;31;49m*** 2 failures are detected in the test module "diabatization_test"
248: ␛[0;39;49m
249/249 Test #248: unit_test_diabatization ............................***Failed    5.97 sec
Running 3 test cases...

... ... 2023-12-18 22:37:43 Data was created with basis set def2-svp
... ... 2023-12-18 22:37:43 Using RI 
... ... 2023-12-18 22:37:43 Data was created with basis set def2-svp
... ... 2023-12-18 22:37:46 Dipole Moment excited state 1 0.0214404	-0.239573	-2.74726e-05
... ... 2023-12-18 22:37:46 Dipole Moment excited state 2 0.154535	-0.885145	-1.99557e-05
... ... 2023-12-18 22:37:46 Data was created with basis set def2-svp
... ... 2023-12-18 22:37:46 Transition Dipole Moment 0.754728	0.131574	9.25604e-06./xtp/src/tests/test_diabatization.cc(174): ␛[1;31;49merror: in "diabatization_test/GMH_coupling_test": difference{2.77807e-08} between J_ref{0.011865823910700513} and J{0.011865823581060021} exceeds 1e-06%␛[0;39;49m
./xtp/src/tests/test_diabatization.cc(175): ␛[1;31;49merror: in "diabatization_test/GMH_coupling_test": difference{0.000136136} between J_proj_ref{0.0009197395063185544} and J_proj{0.00091986471607079083} exceeds 1e-06%␛[0;39;49m

... ... 2023-12-18 22:37:48 Fragment 1 ground state 9.60042e-07
... ... 2023-12-18 22:37:48 Fragment 2 ground state -4.64864e-06
... ... 2023-12-18 22:37:48 Fragment 1 poulation electron -0.4994
... ... 2023-12-18 22:37:48 Fragment 1 poulation hole 0.4994
... ... 2023-12-18 22:37:48 Fragment 2 poulation electron -0.500599
... ... 2023-12-18 22:37:48 Fragment 2 poulation hole 0.5006
... ... 2023-12-18 22:37:48 dQ11 -1.41042e-06
... ... 2023-12-18 22:37:48 Fragment 1 poulation electron -0.500138
... ... 2023-12-18 22:37:48 Fragment 1 poulation hole 0.500138
... ... 2023-12-18 22:37:48 dQ22 -2.05877e-06
... ... 2023-12-18 22:37:48 Data was created with basis set def2-svp
... ... 2023-12-18 22:37:48 Fragment 1 transition -1.13604e-07
... ... 2023-12-18 22:37:48 Fragment 2 transition -9.55366e-08
... ... 2023-12-18 22:37:48 dQ12 -1.80674e-08
␛[1;31;49m*** 2 failures are detected in the test module "diabatization_test"
␛[0;39;49m


99% tests passed, 1 tests failed out of 249

Total Test time (real) =   7.78 sec

The following tests FAILED:
	248 - unit_test_diabatization (Failed)
Errors while running CTest

Cheers
-- 
Sebastian Ramacher