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SCF convergence handling #66

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ezpzbz opened this issue Jun 1, 2021 · 0 comments
Open

SCF convergence handling #66

ezpzbz opened this issue Jun 1, 2021 · 0 comments

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@ezpzbz
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ezpzbz commented Jun 1, 2021

In the below section of VaspMultiStageWorkChain (https://github.com/morgan-group-bath/aiida-bjm/blob/9335c95034d7569ba83b7bfd648f171124e298ac/aiida_bjm/workchains/vasp_multistage.py#L523-L532), if we face an issue and change the ALGO to All, then if the same issue happens, none of if elif conditions will meet, and therfore, the process gets excepted with:

algo = self.ctx.modifications['ALGO']
KeyError: 'ALGO'

Solution is that having an else or elif to capture this and breaks the process peacefully with proper exit code.
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