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CHANGELOG.md

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Changelog

All notable changes to this project will be documented in this file.

The format is based on Keep a Changelog, and this project adheres to Semantic Versioning.

Unreleased

Added

  • StateDensity{T} type which combines EnergyOccupancy{T} with a density of states value at the energy provided.
  • ByCoordinate traits: ByCartesianCoordinate and ByFractionalCoordinate.
  • ShiftVector{S,D,T} <: AbstractCoordinateVector{S,ByFractionalCoordinate,D,T}, representing a potentially weighted vector which shifts a data grid.
  • require_same_space, require_dual_space, and require_same_coordinate functions for checking whether BySpace and ByCoordinate traits are compatible in an operation.
  • AbstractCoordinateVector{S<:Electrum.BySpace,C<:Electrum.ByCoordinate,D,T} type for coordinate vectors in real or reciprocal space with either fractional or Cartesian coordinates.
  • CoordinateVector{S,C,D,T} and aliases:
    • RealCartesianCoordinate
    • RealFractionalCoordinate
    • ReciprocalCartesianCoordinate
    • ReciprocalFractionalCoordinate

Changed

  • [BREAKING] KPoint{D} is now KPoint{D,T}, equivalent to ShiftVector{ByReciprocalSpace,D,T}.
  • BySpace traits are now part of the public API.
  • BySpace{D} and its subtypes have lost their dimension type parameter.

Removed

  • [BREAKING] AbstractBasis type alias for LatticeBasis{<:BySpace} (which did not work anyway)
  • Electrum.DataSpace(x) has been replaced with BySpace(x).

[0.1.18]: 2024-02-06

Changed

  • Ambiguity tests exclude Base.Sort.defalg on all versions due to a potential false positive.
  • writeXYZ() methods are simplified and better documented.

Fixed

  • writeXYZ() no longer references removed functions from prerelease versions.

0.1.17: 2023-11-29

This is the final feature release in the 0.1 series. All future 0.1 series releases will only include deprecations and bug fixes.

Added

  • eachvertex iterator for the vertices of the parallelepiped representation of a unit cell.
  • SpinBivector type representing spin direction in a dimension-agnostic way.
  • dual(b::LatticeBasis) returns the dual lattice associated with b.
  • dualbasis(x) returns the dual lattice basis vectors associated with x.

Changed

  • The Types section of the documentation has been split up into separate sections for lattice basis vectors, atoms and crystal representations, and data grids.
  • KPoint{D} is now KPoint{D,T}, which is an alias for ShiftVector{ByReciprocalSpace,D,T}.

Fixed

  • The default definition of Electrum.DataSpace(x) is now DataSpace(typeof(x)), not DataSpace(typeof(basis(x))).
  • inv(b::LatticeBasis) returns the matrix inverse of b, not the dual lattice basis.
  • Tuple constructors for StaticMatrix subtypes are properly prefixed.

0.1.16: 2023-11-16

Added

  • [compat] bounds are now provided for testing dependencies (Aqua.jl, Test.jl, TOML.jl).
  • New Multiplicity{M} type for valid spin values associated with multiplicity M.

Changed

  • Increased [compat] minimum version of NormalForms.jl to 0.1.7
  • Electrum.LatticeBasis{S,D,T} now has the type bound S<:Electrum.BySpace instead of the less concise Union{Electrum.ByRealSpace,Electrum.ByReciprocalSpace}.
  • Base.lstrip and Base.rstrip are have temporarily been removed from method ambiguity testing (see this PR for InlineStrings.jl)

Fixed

  • Generic methods for energies and occupancies call the EnergiesOccupancies constructor instead of EnergyOccupancy.

0.1.15 - 2023-11-13

Added

  • New EnergyOccupancy{T<:Real} data structure for energy/occupancy pairs.
  • New EnergiesOccupancies{T,N} type alias for Array{EnergyOccupancy{T},N}. A constructor for this type should be defined for all data structures containing energies and occupancies.
  • New functions: energy, occupancy, energies, occupancies
  • EnergiesOccupancies constructor for PlanewaveWavefunction
  • New nonzero_g_indices and nonzero_g_vectors functions for PlanewaveWavefunction

Changed

  • min_energy, max_energy, min_occupancy, max_occupancy, and fermi all have generic definitions based on AbstractArray{<:EnergyOccupancy}.
  • PlanewaveWavefunction uses these generic definitions via the constructor.

Fixed

  • Missing export of nspin

0.1.14: 2023-11-02

Added

  • New RealBasis/ReciprocalBasis constructors for Electrum.ABINITHeader.
  • New constructor for an empty PlanewaveWavefunction with known KPointMesh.

Fixed

  • read_abinit_WFK now correctly stores the KPointMesh from the wavefunction file header.

0.1.13: 2023-10-31

The developers would like to wish you a happy Halloween!

Fixed

  • readDOSCAR, readPROCAR, and get_fermi now return energies in Hartree rather than eV.

0.1.12: 2023-10-30

Added

  • New min_energy and max_energy functions for PlanewaveWavefunction.
  • New internal Electrum.dimension function, which returns the type parameter of Electrum.DataSpace{D} (usually a number). For objects and types with a Electrum.DataSpace trait, this returns the associated dimension object.
  • Provided a fallback defintion for Electrum.DataSpace(::Type{T}) where T.

Fixed

  • BySpace{D} did not subtype DataSpace{D}.

0.1.11: 2023-10-22

Added

Changed

  • NamedAtom now uses the InlineString15 type instead of an NTuple{8,Char} for the name field. Atom labels of up to 15 Unicode characters are supported.
  • name(a::NamedAtom) returns a String; a.name returns an InlineStrings.InlineString15, as does getfield(a, :name).

Fixed

  • Admonition boxes in documentation now render correctly.

0.1.10: 2023-10-19

Added

  • Support for POSCAR and CONTCAR files with Cartesian coordinates.
  • All exported functions have docstrings, and those docstrings are included in the online documentation.
  • NamedAtom(::AbstractString) now performs a more robust check for a valid atomic symbol. Strings such as "Cl2" are checked from the start to the first non-letter character.

Changed

  • readPOSCAR() and readCONTCAR() now throw errors if the coordinate specification is missing.
  • Consolidated docstrings for several closely related types and functions, including readPOSCAR() and readCONTCAR(), Electrum.DataGrid and its aliases, and Electrum.LatticeBasis and its aliases.
  • basis(x) performs a type assertion to ensure an Electrum.LatticeBasis is returned.

0.1.9: 2023-07-13

Changed

  • Constructor for KPoint{D} does not automatically truncate the coefficients: this should prevent bugs arising from imprecision in k-points with coefficients that are not exactly 0.5.

Fixed

  • Reading of WAVECAR files should now index correctly: this was broken due to automatic rounding.

0.1.8: 2023-07-13

Fixed

  • Import of abinit binary outputs have the correct basis vectors associated with the data

0.1.7: 2023-07-12

Added

  • Electrum.BySpace{D} as a supertype for ByRealSpace{D} and ByReciprocalSpace{D}
  • AbstractBasis{D,T} as a type alias for Electrum.LatticeBasis{<:Electrum.BySpace,D,T}

Changed

  • Cartesian indexing for DataGrid skips out on unnecessary bounds checking (due to periodicity).

0.1.6: 2023-07-03

Added

  • Support for reading abinit 9.10.1 binary outputs
  • Support for writing TOML files (optional thanks to Requires.jl dependency)

Changed

  • Electrum.get_abinit_version(::IO) now strips spaces before constructing the version string

Fixed

  • Some abinit docstrings had incorrect function names/arguments

0.1.5: 2023-07-02

Changed

  • When reading XSF files, the fractional coordinates are stored relative to the unit cell

Fixed

  • Unit conversions weren't implemented for reading/writing XSF files

0.1.4: 2023-06-28

The developers would like to wish you a happy Tau Day!

Added

  • Tests for XSF writing

Fixed

  • More outstanding bugs for XSF writing

0.1.3: 2023-06-27

Fixed

  • Reference to old field name for previous data grid type was corrected

Changed

  • Added dependency on Requires.jl for optional features

0.1.2: 2023-06-26

Added

  • partial_derivative(), gradient(), and directional_derivative() functions for real space data
  • Electrum.SUnitVector{D,T} data type for generating unit vectors. A unit vector of dimension D and type T can be constructed with the unit at index i with Electrum.SUnitVector{D,T}(i), provided oneunit(T) is defined.

0.1.1 - 2023-06-21

Changed

  • Unexported methods for reading anaddb inputs/outputs now have more standard signatures

Fixed

  • voxelsize(::DataGrid) now correctly uses the grid length, not the basis vector length
  • lengths(::LatticeBasis) now correctly uses a column iterator to return the length values

0.1.0 - 2023-05-25

Initial release of Electrum.jl