Code

Fix 1028 structure to pymagen#1285

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Merged

giovannipizzi merged 17 commits intoaiidateam:developaiidateam/aiida-core:developfrom nmounet:fix_1028_structure_to_pymagennmounet/aiida_core:fix_1028_structure_to_pymagenCopy head branch name to clipboardMar 15, 2018

+421-46

Commits

Commits on Mar 14, 2018

• Updating docstrings in dataclasses tests (StructureData to/from ASE/pymatgen)

  

  Nicolas Mounet

  committed
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• Adding two roundtrip tests ASE -> StructureData -> ASE

  

  Nicolas Mounet

  committed
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• Adding one additional roundtrip tests StructureData -> ASE -> StructureData (with tags/kind names)

  

  Nicolas Mounet

  committed
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• Adding two more roundtrip tests StructureData -> pymatgen -> StructureData, including one with spins

  

  Nicolas Mounet

  committed
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• Adding a roundtrip test StructureData -> pymatgen -> StructureData for the case with partial occupancies

  

  Nicolas Mounet

  committed
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• Adding a test to make sure the conversion from StructureData to pymatgen is impossible when both spins and partial occupancies are used

  

  Nicolas Mounet

  committed
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• Adding a test pymatgen -> Structure, to check that an error is raised when structures with both spins and partial occupancies are tentatively converted

  

  Nicolas Mounet

  committed
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Commits on Mar 15, 2018

• Adding a StructureData -> pymatgen -> StructureData conversion test to ensure correct transferring back-and-forth of kind names

  

  Nicolas Mounet

  committed
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• StructureData -> pymatgen conversion: adding properties -> kind_name to all pymatgen sites, whenever there are customized kind names

  

  Nicolas Mounet

  committed
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• Minor change in TestPymatgenFromStructureData (test_roundtrip_kindnames)

  

  Nicolas Mounet

  committed
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• Bug fixes in TestPymatgenFromStructureData (test_roundtrip_kindnames)

  

  Nicolas Mounet

  committed
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• pymatgen -> Structure conversion: properties -> kind_name from pymatgen sites, are now converted to StructureData kind names

  

  Nicolas Mounet

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• Adding support for StructureData -> pymatgen conversion with spins, using the additional kwarg add_spin; fix the corresponding tests

  

  Nicolas Mounet

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• Merge branch 'develop' of github.com:aiidateam/aiida_core into fix_1028_structure_to_pymagen

  

  Nicolas Mounet

  committed
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• Fixing indentation in docstrings of StructureData -> get_pymatgen methods

  

  Nicolas Mounet

  committed
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• Fixing (again) the docstrings in StructureData.get_pymatgen, for Sphinx

  

  Nicolas Mounet

  committed
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• Merge branch 'develop' into fix_1028_structure_to_pymagen

  

  nmounet

  authored
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