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Adding support for aiida-atomistic #178

Merged
merged 2 commits into from
Dec 1, 2024
Merged

Adding support for aiida-atomistic #178

merged 2 commits into from
Dec 1, 2024

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mikibonacci
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  • in pseudo and cutoff we introduce the naming LegacyStructureData for th orm.StructureData.
  • two additional tests, triggered only when we have atomistic installed (HA is True).

@mikibonacci
Adding support for aiida-atomistic
f313d49 
- in pseudo and cutoff we introduce the naming `LegacyStructureData` for th `orm.StructureData`.
- two additional tests, triggered only when we have atomistic installed (`HA` is `True`).
sphuber
sphuber requested changes Nov 27, 2024
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Thanks @mikibonacci requested some changes

src/aiida_pseudo/groups/family/pseudo.py Outdated Show resolved Hide resolved
src/aiida_pseudo/groups/family/pseudo.py Outdated Show resolved Hide resolved
src/aiida_pseudo/groups/family/pseudo.py Outdated Show resolved Hide resolved
src/aiida_pseudo/groups/family/pseudo.py Outdated Show resolved Hide resolved
src/aiida_pseudo/groups/mixins/cutoffs.py Show resolved Hide resolved
tests/groups/family/test_pseudo.py Outdated Show resolved Hide resolved
@mikibonacci
Improving conditionals logic for has_atomistic
511d02c 
try to load the entry point atomistic.structure,
otherwise we fallback into LegacyStructureData (MissingEntryPointError).
@mikibonacci
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Hi @sphuber , thanks a lot for the very useful comments, I think I addressed all of them! Let me know if any other modification/fix is needed

@sphuber sphuber marked this pull request as ready for review December 1, 2024 14:22
@sphuber sphuber merged commit 9b29ae7 into aiidateam:main Dec 1, 2024
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sphuber commented Dec 1, 2024

Thanks a lot @mikibonacci

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@sphuber sphuber sphuber approved these changes

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@mikibonacci @sphuber