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Releases: brille/brilleu

Prerelease v0.2.4

05 Dec 15:53
@g5t g5t
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Prerelease v0.2.4 Pre-release
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Add the ability to use the first Brillouin zone

Prerelease v0.2.3

09 Nov 16:19
@g5t g5t
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Prerelease v0.2.3 Pre-release
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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

31 Jul 16:28
@g5t g5t
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Prerelease v0.2.2 Pre-release
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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

27 Jul 15:56
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Prerelease v0.2.1 Pre-release
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Bugfix to remove function timing decorators

BrillEu creation changes

22 Jul 15:29
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  • In order to support reading symmetry operations from CASTEP binary
    files it was useful to refactor how BrillEu objects are created.
  • New class methods mirror those of euphonic.ForceConstants to read
    first the force constants and then the symmetry information from
    either a CASTEP binary file or a set of Phonopy 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 (or Spglib 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 the ForceConstants
    derived crystal lattice.

Initial Release

09 Jul 15:23
@g5t g5t
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Initial Release Pre-release
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This is the first pre-release of brilleu