qiskit-community / qiskit-nature

Qiskit Nature is an open-source, quantum computing, framework for solving quantum mechanical natural science problems.
https://qiskit-community.github.io/qiskit-nature/
Apache License 2.0
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Update CI PSI4 install #1266

Closed woodsp-ibm closed 1 year ago

woodsp-ibm commented 1 year ago

Summary

Nightly tests seem to sometimes be failing around PSI4 with Windows and Python 3.8. CI is using Windows 2019 (not latest) and an older 1.6 PSI4. Newer versions of PSI4 are out there which also now support 3.11 so it can be installed there now too. I think part of using WIndows-2019 was that we used to build Aer and that was done in that platform.

Anyway this does two things, first changes to windows-latest instead of windows-2019 (presently latest is windows-2022) and it removes the PSI4 1.6 specific version install to install whatever is the stable release, as well as installing it across the board (i.e. remove platform/version restrictions)

I will note the Windows and the default (Ubuntu) sections of the PSI4 install action now are the same, but I left them in separate blocks for now. I am unsure if the openmp updates are needed for Mac, but it seemed that could be done anyway so I left them. I want to see how this change fairs before thinking about possibly collapsing the blocks - though it does no harm to leave them as-is in case things need differentiating still (or in the future) - which is really why I did not already do this.

Update: In the end the openmp updates that were needed for the version Mac 3.8 was using is now not needed. The conda install info/syntax was taken from https://psicode.org/installs/v182/ where its the same for all platforms. This works fine and now 3.11 CI includes PSI4 (for all platforms) where it did not before. Currently its installing 1.8.2 across the board versus 1.7 for Ubuntu and 1.6 for Windows & Mac as things were. I simplified the PSI4 install action to remove the if/then based on platform since the contents ended up all the same.

Details and comments

coveralls commented 1 year ago

Pull Request Test Coverage Report for Build 6738591181


Totals Coverage Status
Change from base Build 6611860946: 0.02%
Covered Lines: 8708
Relevant Lines: 10038

💛 - Coveralls