Source: psi4 Version: 1:1.3.2+dfsg-6 Severity: serious X-Debbugs-Cc: Michael Banck <mba...@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.
