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We should make "POSITIONS_CELL" the default choice for the geometry optimization, since just optimizing the atoms is often not sufficient. I tried to fix this in #54 but this refuses to work 馃槧 . Shouldn't we just add a value argument to the Dropdown?
The text was updated successfully, but these errors were encountered:
We should make "POSITIONS_CELL" the default choice for the geometry optimization, since just optimizing the atoms is often not sufficient. I tried to fix this in #54 but this refuses to work 馃槧 . Shouldn't we just add a
value
argument to the Dropdown?The text was updated successfully, but these errors were encountered: