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post_fp_cp2k
, adapt to SCF not converged situation. #1562base: devel
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post_fp_cp2k
, adapt to SCF not converged situation. #1562Changes from 2 commits
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why does this fmt revert back?
dpgen/dpgen/generator/run.py
Lines 4483 to 4489 in 54e48c6
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cp2kdata already checks the convergence.
if the scf is not converged, dpdata will return empty object.
https://github.com/robinzyb/cp2kdata/blob/d74c14cbf7470451af443c706d8479c8b486a68d/cp2kdata/dpdata_plugin.py#L24-L43
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Yes, it will. But when using MultiSystems, the empty object will be added into that, for example create an empty "C0H0O0". This will raise error when save the MultiSystems to
data.xxx
. Maybe we should change the subroutine which you mentioned to skip instead of creating empty object.