Broken tests - Githubissues

psi4 / psi4

Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python

http://psicode.org

GNU Lesser General Public License v3.0

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Broken tests #2234

Open susilehtola opened 3 years ago

susilehtola commented 3 years ago

While running the tests for #2230, I encountered the following failures

large-atoms is trying to run analytical ECP gradietns
min-atoms fails in KeyError: 'psi4.core.variable: Requested variable CURRENT ENERGY was not set!\n'
pywrap-freq-e-sowreap fails in NameError: name 'get_frequencies' is not defined
pywrap-freq-g-sowreap fails in NameError: name 'get_frequencies' is not defined

loriab commented 3 years ago

How did you come to be running those as none are in the test suite? large-atoms is waiting on ECP tech. min-input was essentially replaced by the stdsuite. The latter two can't run outside of ctest anyways, and I don't think we want to encourage the sowreap capability.

susilehtola commented 3 years ago

Oh I just grepped the ones that use STO-3G... I didn't expect to find broken tests in the tests directory

JonathonMisiewicz commented 3 years ago

Are we clear to remove those four tests, then?

loriab commented 3 years ago

We should keep large-atoms. It's the start of a good test iirc once psi catches up. Agree on ditching the other three. There's probably more dead tests in the suite like the optking/ folder and these: https://github.com/psi4/psi4/blob/master/tests/CMakeLists.txt#L33-L35. Can do a thorough cleanout when switch to pytest.

loriab commented 2 years ago

except for large-atoms, #2655 should fix up this issue