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pyscal / atomRDF

atomRDF is a python tool for ontology-based creation, manipulation, and quering of structures. atomRDF uses the Computational Material Sample Ontology (CMSO).
https://atomrdf.pyscal.org
MIT License
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Repetitions for grain boundary creation #155

Open aazocar opened 3 months ago

aazocar commented 3 months ago

When creating a grain boundary the repetition is not functional. For example:

System.create.defect.grain_boundary(axis=[1,-1,0], sigma=3, gb_plane=[1,1,-2],
                    element = 'Fe',
                     structure = 'bcc',
                     lattice_constant = 2.83441,
                     uc_a=2, uc_b=2,
                     repetitions=(1, 1, 2),
                     graph = kg
                     )
srmnitc commented 3 months ago

Leave gb_code input as is, aimsgb input as in. Will have less functionality. Mode inbuilt should combine both, and have args which are common. Combine both features if possible.

srmnitc commented 2 months ago

In #163, the functions have been modified to support all arguments of GBCode and AIMSGB as they are. Docstrings are also updated to explain what arguments are used with each, and what the args mean. We still need to implemented a 'combined' method.