A C++ library for symmetry operations and linear interpolation within an irreducible part of the first Brillouin zone. Wrapped for use in python using pybind11.
irreducible polyhedron
When provided with the lattice parameters or basis vectors of a real space spacegroup and its Hall symbol or number as determined by, e.g., Spglib,
brille can
- construct the first Brillouin zone
- determine its high symmetry points
- find a irreducible polyhedron and verify that its conforms to the pointgroup symmetry of the spacegroup.
Constructing and irreducible Brillouin zone polyhedron for a face centered cubic lattice can be accomplished with, e.g.,
import brille
direct_lattice = brille.Direct((4.96, 4.96, 4.96), (90, 90, 90), 'Fd-3m')
brillouin_zone = brille.BrillouinZone(direct_lattice.star)
interpolation
Interpolating eigenvalues and eigenvectors across a degenerate point could lead to misidentified equivalent modes. Since the eigenvectors are distinguishable at all points away from the high-symmetry directions, a hybrid orthogonal/triangulated grid defined in an irreducible part of the Brillouin zone can be used to avoid mode misidentification.
brille can construct
- an orthogonal grid guaranteed to contain the first Brillouin zone
- a triangulated set of points filling an irreducible polyhedron or the first Brillouin zone
- or a hybrid orthogonal/triangulated grid where only the surface cells are triangulated to improve point location time while preserving polyhedral conformity.
Of these options the third is most appropriate for the interpolation of models used in the analysis of inelastic neutron scattering data is the hybrid grid.
Dependencies
TetGen
A modified version of TetGen is used to create refined tetrahedral meshes in the irreducible portion of the first Brillouin zone.
The modified version is included as part of this repository.
Installation
Pre-built wheels for Linux, macOS and Windows are on PyPI:
python -m pip install brille
To build from source you need Python 3.11 or later, a C++17 compiler and an internet connection. From the root folder of this repository run
python -m pip install .
The build uses scikit-build-core with Conan, which fetches and builds HDF5, HighFive, pybind11 and Catch2; the first build takes several minutes while HDF5 compiles. Alternatively, the Python module, C++ library, and Catch2 based tests can be built directly with CMake 3.26 or later; see the installation guide.
1 maintainer
Metadata
1 maintainer
Release files for brille 0.9.0
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Built distributions (wheels)
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| Tags | CPython 3.11 macOS 14.0+ x86-64 |
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SHA-256 checksum How to use checksums |
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BLAKE2b-256 checksum How to use checksums |
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Yes |
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twine/7.0.0 CPython/3.13.14
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Transparency logRelease files / brille-0.9.0-cp311-cp311-macosx_14_0_arm64.whl
| Download URL | brille-0.9.0-cp311-cp311-macosx_14_0_arm64.whl |
|---|---|
| Size | 3.1 MB |
| Tags | CPython 3.11 macOS 14.0+ ARM64 |
|
SHA-256 checksum How to use checksums |
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BLAKE2b-256 checksum How to use checksums |
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| Upload date | |
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Uploaded using Trusted Publishing? What is trusted publishing? |
Yes |
| Uploaded via |
twine/7.0.0 CPython/3.13.14
|
Provenance
Provenance describes where a file came from. On PyPI, provenance is shared via attestations, which provide a verifiable record of the build or publishing details. View details, limitations and caveats.
PyPI Publish Attestation
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