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set default symmetry to NONE in the geo_opt protocol #160

Merged
merged 1 commit into from
Mar 14, 2024
Merged

set default symmetry to NONE in the geo_opt protocol #160

merged 1 commit into from
Mar 14, 2024

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cpignedoli
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Otherwise, e.g. in slab opt, if the cell is not orthorhombic the results are wrong.
TBD update the info in the structure details of the geometry optimization app

@cpignedoli cpignedoli requested a review from amoghkinikar March 14, 2024 10:49
@cpignedoli cpignedoli marked this pull request as ready for review March 14, 2024 10:49
amoghkinikar
amoghkinikar approved these changes Mar 14, 2024
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I tested this code, and the final geometry has the correct symmetry.

@yakutovicha yakutovicha merged commit ab7ad34 into master Mar 14, 2024
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@yakutovicha yakutovicha deleted the fix/symmetry_default_node branch March 14, 2024 14:20
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@amoghkinikar amoghkinikar amoghkinikar approved these changes

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@cpignedoli @amoghkinikar @yakutovicha