aiidateam / aiida-sssp-workflow

sssp verification workflows
MIT License
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In accuracy delta and bands measure the pseudo_type is not properly checked #189

Closed unkcpz closed 1 year ago

unkcpz commented 1 year ago

In the util function, the pseudo_type is converted to lower case but in comparison, it compares with the upper case pseudo type readout from UPF file. It causes the issue that the NC pseudo accuracy check has a dual value equal to 8. This will not influence the result because dual=4 is enough. But it will consume more computational resources.

unkcpz commented 1 year ago

fixed in https://github.com/aiidateam/aiida-sssp-workflow/commit/b76ad764d860062fde994708308de90099710abf