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SSCHAcode / python-sscha

The python implementation of the Stochastic Self-Consistent Harmonic Approximation (SSCHA).
GNU General Public License v3.0
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Diego thermodynamic fix #189

Closed diegomartinez2 closed 6 months ago

diegomartinez2 commented 6 months ago

The fix for the Thermodynamic error inside "Ensemble.py".

diegomartinez2 commented 6 months ago

Failed the aiida test with "ValueError: required pseudo family SSSP/1.3/PBEsol/efficiency is not installed. Please use aiida-pseudo install toinstall it."

mesonepigreco commented 6 months ago

Hi, this is strange, I am rerunning an old job to see if it was working the AiiDA part, or if it is another error introduced by an updated from the AiiDA people.

diegomartinez2 commented 6 months ago

Yep, it also failed in the old code. Something changed in the AiiDa.

mesonepigreco commented 6 months ago

True, let me try to fix it on the master workflow, so you can pull that into this branch and then merge. Pull request #190

diegomartinez2 commented 6 months ago

Taken out the AiiDa second test it compiles OK.

mesonepigreco commented 6 months ago

Ok, I would avoid removing the test, @bastonero is looking into it right now ;) If you undo the last commit I merge even if it does not pass, otherwise, when @bastonero fixes the test we will have a merge conflict.

diegomartinez2 commented 6 months ago

Last commit undone.

bastonero commented 6 months ago

Just opened the PR! (: