[Debichem-devel] Bug#1102525: psi4: autopkgtest failure on s390x

[Adrian Bunk]

Source: psi4
Version: 1:1.3.2+dfsg-6
Severity: serious
X-Debbugs-Cc: Michael Banck <mbanck at debian.org>

https://tracker.debian.org/pkg/psi4

Issues preventing migration:
∙ ∙ autopkgtest for psi4/1:1.3.2+dfsg-6: amd64: Pass, arm64: Pass, armel: Pass, armhf: Pass, i386: Pass, ppc64el: Pass, riscv64: Pass, s390x: Regression or new test ♻


...
 87s Running test sapt1... FAILED
 87s LOG:
 87s 
 87s 
 87s 2025-03-20 04:09
 87s Traceback (most recent call last):
 87s   File "/usr/bin/psi4", line 287, in <module>
 87s     exec(content)
 87s     ~~~~^^^^^^^^^
 87s   File "<string>", line 50, in <module>
 87s   File "/usr/lib/s390x-linux-gnu/psi4/driver/driver.py", line 556, in energy
 87s     wfn = procedures['energy'][lowername](lowername, molecule=molecule, **kwargs)
 87s   File "/usr/lib/s390x-linux-gnu/psi4/driver/procrouting/proc.py", line 3404, in run_sapt
 87s     e_sapt = core.sapt(dimer_wfn, monomerA_wfn, monomerB_wfn)
 87s 
 87s RuntimeError: 
 87s Fatal Error: Laplace Quadrature requested for (E_HUMO - E_LOMO)/(E_LUMO-E_HOMO) > 7.0 * 10^12, quadratures are not designed for this range.
 87s Error occurred in file: ./psi4/src/psi4/lib3index/denominator.cc on line: 607
 87s The most recent 5 function calls were:
 87s 
 87s psi::PsiException::PsiException(std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> >, char const*, int)
 87s psi::SAPTLaplaceDenominator::decompose()
 87s psi::SAPTLaplaceDenominator::SAPTLaplaceDenominator(std::shared_ptr<psi::Vector>, std::shared_ptr<psi::Vector>, std::shared_ptr<psi::Vector>, std::shared_ptr<psi::Vector>, double, bool)
 87s psi::SAPTDenominator::buildDenominator(std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> > const&, std::shared_ptr<psi::Vector>, std::shared_ptr<psi::Vector>, std::shared_ptr<psi::Vector>, std::shared_ptr<psi::Vector>, double, bool)
 87s 
 87s 
 87s Printing out the relevant lines from the Psithon --> Python processed input file:
 87s     core.set_global_option("SCF_TYPE", "df")
 87s     core.set_global_option("SAD_PRINT", 2)
 87s     core.set_global_option("D_CONVERGENCE", 11)
 87s     core.set_global_option("PUREAM", "true")
 87s     core.set_global_option("PRINT", 1)
 87s --> energy('sapt0', molecule=ethene_ethyne)
 87s     Eelst = psi4.core.variable("SAPT ELST ENERGY")
 87s     Eexch = psi4.core.variable("SAPT EXCH ENERGY")
 87s     Eind  = psi4.core.variable("SAPT IND ENERGY")
 87s     Edisp = psi4.core.variable("SAPT DISP ENERGY")
 87s     ET    = psi4.core.variable("SAPT0 TOTAL ENERGY")
 87s
...
147s Some tests failed
148s autopkgtest [04:10:16]: test testsuite.sh: -----------------------]
148s testsuite.sh         FAIL non-zero exit status 1



Adding sapt1 to the test skips in debian/tests/testsuite.sh
would be the easiest way to get this package into trixie.