Releases: brille/brilleu
Releases · brille/brilleu
Prerelease v0.2.4
Add the ability to use the first Brillouin zone
Prerelease v0.2.3
Move to use brille v0.5.0 plus minor changes brille v0.5.0 introduces shared memory arrays for faster data transfer between Python and C++ and is therefore desireable for use by this interface.
Prerelease v0.2.2
Fix interpolation=False pure-Euphonic code path The ability to easily compare brille interpolation with Euphonic calculation has been restored under the new Euphonic API. This functionality was not verified and contained bugs in its handling of the `scattering_lengths` dictionary.
Prerelease v0.2.1
Bugfix to remove function timing decorators
BrillEu creation changes
- In order to support reading symmetry operations from
CASTEP
binary
files it was useful to refactor howBrillEu
objects are created. - New class methods mirror those of
euphonic.ForceConstants
to read
first the force constants and then the symmetry information from
either aCASTEP
binary file or a set ofPhonopy
files including the
YAML
summary file. - A helper class method takes the
ForceConstants
object and either set
of symmetry information plus the grid-creation keywords used
previously. - Along with these changes the dependency on
Spglib
has been removed.
Attempting to use its determination of the Hall number proved too
complicated since it could introduce basis transformations; instead
either the symmetry operations (or their generators) or the correct
Hall symbol (orSpglib
Hall number) must be provided to create a
BrillEu
object. This means that if a caller function must also ensure
that it defines Q in units of the same lattice as theForceConstants
derived crystal lattice.
Initial Release
This is the first pre-release of brilleu