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
CASTEPbinary
files it was useful to refactor howBrillEuobjects are created. - New class methods mirror those of
euphonic.ForceConstantsto read
first the force constants and then the symmetry information from
either aCASTEPbinary file or a set ofPhonopyfiles including the
YAMLsummary file. - A helper class method takes the
ForceConstantsobject and either set
of symmetry information plus the grid-creation keywords used
previously. - Along with these changes the dependency on
Spglibhas 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 (orSpglibHall number) must be provided to create a
BrillEuobject. 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