search

Nix-QChem / NixOS-QChem

Nix expressions for HPC/Quantum chemistry software packages
MIT License
80 stars 17 forks source link

cclib: 1.8.1b0 -> 1.8.1 #571

Closed sheepforce closed 1 month ago

sheepforce commented 1 month ago

Updates cclib to the current release.

markuskowa commented 1 month ago

Build of cclib fails:

FAILED test/method/testpopulation.py::GaussianMPATest::testsumcharges - AttributeError: 'GaussianMPATest' object has no attribute 'data'
FAILED test/method/testpopulation.py::GaussianMPATest::testsumspins - AttributeError: 'GaussianMPATest' object has no attribute 'data'
FAILED test/method/testpopulation.py::GaussianLPATest::testsumcharges - AttributeError: 'GaussianLPATest' object has no attribute 'data'
FAILED test/method/testpopulation.py::GaussianLPATest::testsumspins - AttributeError: 'GaussianLPATest' object has no attribute 'data'
FAILED test/method/testpopulation.py::GaussianCSPATest::testsumcharges - AttributeError: 'GaussianCSPATest' object has no attribute 'data'
FAILED test/method/testpopulation.py::GaussianCSPATest::testsumspins - AttributeError: 'GaussianCSPATest' object has no attribute 'data'
FAILED test/method/testpopulation.py::GaussianBickelhauptTest::testsumcharges - AttributeError: 'GaussianBickelhauptTest' object has no attribute 'data'
FAILED test/method/testpopulation.py::GaussianBickelhauptTest::testsumspins - AttributeError: 'GaussianBickelhauptTest' object has no attribute 'data'
= 8 failed, 4164 passed, 870 skipped, 3 deselected, 4 warnings in 115.24s (0:01:55) =
sheepforce commented 1 month ago

Just noticed too and pushed a fix.