[Debichem-devel] Bug#983481: psi4: autopkgtest regression

[Paul Gevers]

Source: psi4
Version: 1:1.3.2+dfsg-1
X-Debbugs-CC: debian-ci at lists.debian.org
Severity: serious
User: debian-ci at lists.debian.org
Usertags: regression

Dear maintainer(s),

With a recent upload of psi4 the autopkgtest of psi4 fails in testing
when that autopkgtest is run with the binary packages of psi4 from
unstable. It passes when run with only packages from testing. In tabular
form:

                       pass            fail
psi4                   from testing    1:1.3.2+dfsg-1
all others             from testing    from testing

I copied some of the output at the bottom of this report.

Currently this regression is blocking the migration to testing [1]. Can
you please investigate the situation and fix it?

More information about this bug and the reason for filing it can be found on
https://wiki.debian.org/ContinuousIntegration/RegressionEmailInformation

Paul

[1] https://qa.debian.org/excuses.php?package=psi4

https://ci.debian.net/data/autopkgtest/testing/amd64/p/psi4/10660550/log.gz

autopkgtest [11:09:23]: test testsuite.sh: [-----------------------
Running test psi4numpy/rhf-hessian... FAILED
LOG:


2021-02-24 11:09
Running test psi4numpy/rhf... FAILED
LOG:


2021-02-24 11:09
Running test python/energy... FAILED
LOG:


2021-02-24 11:09
Running test chemps2/scf-n2... FAILED
LOG:


2021-02-24 11:09
Skipping test pasture-ccsorttransqt2/ccenergy_driver
Running test dfmp2-1... FAILED
LOG:


2021-02-24 11:09
Running test cc1... FAILED
LOG:


2021-02-24 11:09
Running test casscf-sp... FAILED
LOG:


2021-02-24 11:09
Skipping test mrcc/ccsdt
Skipping test dftd3/energy
Skipping test dkh/molpro-2order
Skipping test gcp/hf3c
Running test tu1-h2o-energy... FAILED
LOG:


2021-02-24 11:09
Running test json/schema-1-gradient... FAILED
LOG:


2021-02-24 11:09
Skipping test v2rdm_casscf/v2rdm3
Running test erd/scf5... FAILED
LOG:


2021-02-24 11:09
 Case Study Test of all SCF algorithms/spin-degeneracies: Singlet-Triplet O2
   -Nuclear Repulsion:
	Triplet nuclear repulsion energy..................................PASSED
	Singlet nuclear repulsion energy..................................PASSED
Running test fcidump... FAILED
LOG:


2021-02-24 11:09
Skipping test snsmp2/he-he
Skipping test libefp/qchem-qmefp-sp
Skipping test pcmsolver/opt-fd
Skipping test pcmsolver/scf
Running test sapt1... FAILED
LOG:


2021-02-24 11:09
Running test scf-property... FAILED
LOG:


2021-02-24 11:09
	Nuclear repulsion energy..........................................PASSED
Skipping test gdma/gdma1
Skipping test cfour/sp-rhf-ccsd_t_
Running test simint/scf5... FAILED
LOG:


2021-02-24 11:09
 Case Study Test of all SCF algorithms/spin-degeneracies: Singlet-Triplet O2
   -Nuclear Repulsion:
	Triplet nuclear repulsion energy..................................PASSED
	Singlet nuclear repulsion energy..................................PASSED
Some tests failed
autopkgtest [11:09:40]: test testsuite.sh: -----------------------]

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