atomRDF is a python tool for ontology-based creation, manipulation, and quering of structures. atomRDF uses the Computational Material Sample Ontology (CMSO).
Currently creating HCP lattice using primitive=False, leads to lattice angle 90,90,90. On discussion with @aazocar we think that lattice angle should still be 90,90,120. The cell angle however will still be 90,90,90 which is currently done correctly.
Code to reproduce:
kg = KnowledgeGraph()
struct_Mg = System.create.element.Mg(graph=kg, repetitions=(10,10,10))
kg.write("test_mg.ttl", format="ttl")
Currently creating HCP lattice using primitive=False, leads to lattice angle 90,90,90. On discussion with @aazocar we think that lattice angle should still be 90,90,120. The cell angle however will still be 90,90,90 which is currently done correctly.
Code to reproduce:
Versions pyscal_rdf : 0.3.2