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Update pyiron_atomistics/sphinx/base.py
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using self.generic.cell

Co-authored-by: Sam Dareska <37879103+samwaseda@users.noreply.github.com>
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skatnagallu and samwaseda committed Apr 17, 2024
1 parent 00feb98 commit e518927
Showing 1 changed file with 2 additions and 1 deletion.
3 changes: 2 additions & 1 deletion pyiron_atomistics/sphinx/base.py
Original file line number Diff line number Diff line change
Expand Up @@ -2146,7 +2146,8 @@ def get_last(arr):
self.generic.energy_pot = self.generic.dft.energy_free
if "positions" not in self.generic.list_nodes():
self.generic.positions = np.array([self._job.structure.positions])
if "cells" not in self.generic.list_nodes():
if "cells" not in self.generic.list_nodes() and "cell" in self.generic.list_nodes():
self.generic.cells = self.generic.cell
self.generic.cells = np.tile(np.array([self._job.structure.cell.tolist()]),
(len(self.generic.dft.energy_free),1,1))
self.generic.to_hdf(hdf=hdf)
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