Fix tot magnetization base #972
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Thanks @AndresOrtegaGuerrero . Added suggestion that I think should fix the failing tests
| # if tot_magnetization in overrides , remove starting_magnetization from parameters | ||
| if overrides['pw']['parameters']['SYSTEM'].get('tot_magnetization') is not None: | ||
| parameters['SYSTEM'].pop('starting_magnetization', None) |
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You need to guard against SYSTEM not yet being defined.
| # if tot_magnetization in overrides , remove starting_magnetization from parameters | |
| if overrides['pw']['parameters']['SYSTEM'].get('tot_magnetization') is not None: | |
| parameters['SYSTEM'].pop('starting_magnetization', None) | |
| # if tot_magnetization in overrides , remove starting_magnetization from parameters | |
| if parameters.get('SYSTEM', {}).get('tot_magnetization') is not None: | |
| parameters.setdefault('SYSTEM', {}).pop('starting_magnetization', None) |
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@sphuber Thank you so much for the help! , I will also continue checking the PdosWorkChain and BandsWorkChain, since somehow it produces a problem of not having a fermi_energy
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The failure of the docs is unrelated to this PR. I will have to look into this separately to fix it. once that is done, I will rebase and we can merge this |
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@AndresOrtegaGuerrero I fixed the docs. Can you please update your branch? Normally I can do it, but for some reason it is not letting me this time |
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@sphuber Thank you ! I just updated, maybe because i am doing the PR from the fork at nanotech-empa ? |
If tot_magnetization is used in overrided , this logic should remove starting_magnetization