Version 0.6#

0.6.4#

Date: 2 October 2025

Bugfix#

Fix bug in wulfric.io.dump_poscar: only three atom positions were outputted. Now all positions are written.

0.6.3#

Date: 20 September 2025

Bugfix#

mC lattices with HPKOT convention had a programming bug. This bug was leading to the wrong definition of the extended Bravais lattice symbol in some cases, which in turn led to the wrong detection of k-points. This bug is fixed now.
Fix issue #16.

New features#

wulfric.crystal.hpkot_get_example
wulfric.crystal.hpkot_get_extended_bl_symbol
wulfric.constants.BRAVAIS_LATTICES
wulfric.constants.HPKOT_EXTENDED_BL_SYMBOLS
Add with_time_reversal to wulfric.kpoints.get_path_and_points and wulfric.Kpoints.from_crystal.

Renamed#

Renamed objects behave in the same way as before.

Previous name	New name
`wulfric.cell.sc_get_example_cell`	`wulfric.cell.sc_get_example`

0.6.2#

Date: 6 September 2025

Bugfix#

Fix programming bug in wulfric.crystal.get_conventional.

0.6.1#

Date: 5 September 2025

Bugfix#

Fix issue #13

0.6.0#

Data: 29 August 2025

Major redesign of wulfric

New features#

Now wulfric relies on spglib for the deduction of symmetry.
Convention of HPKOT paper [1] was implemented.
Major improvement of plotting engine - focus on Plotly as a backend.

Name	Comment
`wulfric.cell.get_brillouin_zone`
`wulfric.cell.get_lattice_points`	It was present in wulfric before as a semi-private function. In this release it was improved and made public.
`wulfric.cell.get_transformation_matrix`
`wulfric.cell.get_wigner_seitz_cell`
`wulfric.constants.ATOM_COLORS`
`wulfric.constants.ATOMIC_MASS`
`wulfric.constants.CENTRING_TYPE`
`wulfric.constants.CRYSTAL_FAMILY`
`wulfric.constants.INVERSION_SYMMETRY`
`wulfric.constants.HPKOT_CONVENTIONAL_TO_PRIMITIVE`
`wulfric.constants.HPKOT_DEFAULT_K_PATHS`
`wulfric.constants.SC_BRAVAIS_LATTICE_SHORT_NAMES`
`wulfric.ConventionNotSupported`
`wulfric.crystal.get_conventional`
`wulfric.crystal.get_primitive`
`wulfric.crystal.validate_atoms`
`wulfric.get_spglib_data`	Part of the interface to spglib.
`wulfric.get_spglib_types`	Part of the interface to spglib.
`wulfric.kpoints.get_path_as_list`
`wulfric.kpoints.get_path_as_string`
`wulfric.PotentialBugError`
`wulfric.SyntacticSugar`	It was present in wulfric before as a semi-private class.
`wulfric.validate_spglib_data`	Part of the interface to spglib.

Renamed#

Renamed objects behave in the same way as before.

Previous name	New name
`wulfric.cell.CUB`	`wulfric.cell.SC_CUB`
`wulfric.cell.FCC`	`wulfric.cell.SC_FCC`
`wulfric.cell.BCC`	`wulfric.cell.SC_BCC`
`wulfric.cell.TET`	`wulfric.cell.SC_TET`
`wulfric.cell.BCT`	`wulfric.cell.SC_BCT`
`wulfric.cell.ORC`	`wulfric.cell.SC_ORC`
`wulfric.cell.ORCF`	`wulfric.cell.SC_ORCF`
`wulfric.cell.ORCI`	`wulfric.cell.SC_ORCI`
`wulfric.cell.ORCC`	`wulfric.cell.SC_ORCC`
`wulfric.cell.HEX`	`wulfric.cell.SC_HEX`
`wulfric.cell.RHL`	`wulfric.cell.SC_RHL`
`wulfric.cell.MCL`	`wulfric.cell.SC_MCL`
`wulfric.cell.MCLC`	`wulfric.cell.SC_MCLC`
`wulfric.cell.TRI`	`wulfric.cell.SC_TRI`
`wulfric.cell.lepage`	It was separated from the rest of the package but left as legacy code. Superseded by dependency on spglib. Renamed to `wulfric.lepage`.
`wulfric.constants.BRAVAIS_LATTICE_VARIATIONS`	`wulfric.constants.SC_BRAVAIS_LATTICE_VARIATIONS`
`wulfric.compare_numerically`	`wulfric.compare_with_tolerance`
`wulfric.Kpoints.flatten_points`	`wulfric.Kpoints.flat_points`

Removed#

Name	Comment
`wulfric.cell.get_C_matrix`	Due to the transition to spglib. Use inverse of `wulfric.constants.SC_CONVENTIONAL_TO_PRIMITIVE` with the correct lattice type instead.
`wulfric.cell.get_centring_type`	Due to the transition to spglib. Use `spglib_data.centring_type` instead.
`wulfric.cell.get_conventional`	Due to the transition to spglib. Use `wulfric.crystal.get_conventional` instead.
`wulfric.cell.get_crystal_family`	Due to the transition to spglib. Use `spglib_data.crystal_family` instead.
`wulfric.cell.get_name`	Due to the transition to spglib. Use `wulfric.constants.SC_BRAVAIS_LATTICE_LONG_NAMES` instead.
`wulfric.cell.get_pearson_symbol`	Due to the transition to spglib. Use `spglib_data.crystal_family` and `spglib_data.centring_type` instead.
`wulfric.cell.get_S_matrix`	Due to the transition to spglib. Use `wulfric.cell.get_transformation_matrix` on original `cell` and `wulfric.crystal.get_conventional` instead.
`wulfric.cell.get_standardized`	Due to the transition to spglib. Use `wulfric.crystal.get_primitive` instead.
`wulfric.cell.is_reasonable`	It was unused.
`wulfric.constants.PEARSON_SYMBOLS`	Due to the transition to spglib. Use `spglib_data.crystal_family` and `spglib_data.centring_type` instead.
`wulfric.constants.STANDARDIZATION_CONVENTIONS`	It was unused.
`wulfric.crystal.standardize`	Due to the transition to spglib. Use `wulfric.crystal.get_primitive` instead.
`wulfric.geometry.absolute_to_relative`	Readily accessible with NumPy: `r_coords = a_coords @ np.linalg.inv(cell)`
`wulfric.print_2d_array`	It was out of the scope of the project and was not used that much internally.
`wulfric.StandardizationTypeMismatch`	Due to the transition to spglib.
`wulfric.visualization.MatplotlibBackend`	Support of two plotting backends was taking too much effort. More plotting backends might be implemented in the future.

Modified#

Those objects may or may not be renamed, but their behavior was changed. They still do roughly the same task, but may have additional or less input/output variables or behave different in some edge cases. If you use them a review is required.

Previous name	New name
`wulfric.cell.get_cell_example`	`wulfric.cell.sc_get_example`
`wulfric.cell.get_hs_data`	`wulfric.kpoints.get_path_and_points`
`wulfric.cell.get_variation`	`wulfric.crystal.sc_get_variation`
`wulfric.cell.niggli`	`wulfric.cell.get_niggli`
`wulfric.constants.BRAVAIS_LATTICE_NAMES`	`wulfric.constants.SC_BRAVAIS_LATTICE_LONG_NAMES`
`wulfric.constants.C_MATRICES`	`wulfric.constants.SC_CONVENTIONAL_TO_PRIMITIVE`
`wulfric.constants.DEFAULT_K_PATHS`	`wulfric.constants.SC_DEFAULT_K_PATHS`
`wulfric.constants.HS_PLOT_NAMES`	same
`wulfric.crystal.ensure_unique_names`	`wulfric.crystal.get_unique_names`
`wulfric.crystal.populate_atom_species`	`wulfric.crystal.get_atoms_species`
`wulfric.visualization.PlotlyBackend`	`wulfric.PlotlyEngine`