Additional support for the new StructureData of aiida-atomistic
#7089
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- orm.StructureData `to_atomistic` method and `has_atomistic` function - adapted `set_cell_from_structure` method for KpointsData - added tests for both structure and kpoints.
for more information, see https://pre-commit.ci
for more information, see https://pre-commit.ci
both in kpoints.py and test_kpoints.py Small bugfix and changing order if_else in set_cell_from_structure [pre-commit.ci] auto fixes from pre-commit.com hooks for more information, see https://pre-commit.ci Full parametrization of test_kpoints.py for atomistic case. Adding NotImplementedError in seekpath_structure_analysis. To be implemented soon, to make bands.py work. [pre-commit.ci] auto fixes from pre-commit.com hooks for more information, see https://pre-commit.ci Fixing pre-commit problem Fixing docstring for aiida-atomistic Support CifData conversion CLI importer support for atomistic modifying the to_atomistic method to work with the new atomistic API
Codecov Report❌ Patch coverage is Additional details and impacted files@@ Coverage Diff @@
## main #7089 +/- ##
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- Coverage 77.60% 77.59% -0.01%
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Files 566 566
Lines 43549 43587 +38
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+ Hits 33791 33815 +24
- Misses 9758 9772 +14 ☔ View full report in Codecov by Sentry. 🚀 New features to boost your workflow:
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