Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

2.X fix make primitive #31

Merged
merged 6 commits into from
Dec 2, 2023

Conversation

bpuchala
Copy link
Collaborator

@bpuchala bpuchala commented Dec 2, 2023

Fixed

  • Fix CASM::xtal::make_primitive, which was not copying unique_names. This also fixes the output of libcasm.xtal.make_primitive which was losing the occ_dof list as a result.

Changed

  • Changed make_primitive to act on either Prim or Structure.
  • Changed default of xtal.Structure.to_dict to output in fractional coordinates
  • Added excluded_species and frac parameters to xtal.Structure.to_dict

Added

  • Add to libcasm.xtal: make_primitive_prim (equivalent to current make_primitive), make_primtive_structure, and make_canonical_structure.
  • Add options to the BCC and FCC structure factory functions in libcasm.xtal.structures to make the conventional cubic unit cells.
  • Add to libcasm.xtal: StructureAtomInfo namedtuple, and methods sort_structure_by_atom_info, sort_structure_by_atom_type, sort_structure_by_atom_coordinate_frac, and sort_structure_by_atom_coordinate_cart
  • Add to libcasm.xtal: substitute_structure_species

…his also fixes the output of libcasm.xtal.make_primitive which was losing the occ_dof list as a result.
…primitive), make_primtive_structure, and make_canonical_structure. Changed make_primitive to act on either Prim or Structure. Add options to the BCC and FCC structure factory functions in libcasm.xtal.structures.
@bpuchala bpuchala merged commit 0285af4 into prisms-center:2.X Dec 2, 2023
13 checks passed
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
None yet
Projects
None yet
Development

Successfully merging this pull request may close these issues.

1 participant