Recent Releases of Electrum
Electrum - v0.1.18
Electrum v0.1.18
Merged pull requests:
- Begin active development of 0.2 (#208) (@brainandforce)
- BySpace and ByCoordinate traits have been refactored and exported (#209) (@brainandforce)
- Added CoordinateVector to represent coordinates in real/reciprocal space (#210) (@brainandforce)
- Version 0.1.18: fixes to writeXYZ() (#213) (@brainandforce)
Closed issues:
- The typing of KPoint{D} needs to be changed (#204)
- Julia
Published by github-actions[bot] about 2 years ago
Electrum - v0.1.17
Electrum v0.1.17
Merged pull requests:
- eachvertex iterator for RealBasis, ReciprocalBasis, and even AbstractMatrix types (#202) (@brainandforce)
- Split documentation for different data types into new sections (#203) (@brainandforce)
- Features/spin bivector (#205) (@brainandforce)
- ShiftVector{S,D,T} type as a generic type, which KPoint{D,T} is an alias of (#206) (@brainandforce)
- inv(::LatticeBasis) should return the matrix inverse, not the dual lattice (#207) (@brainandforce)
- Julia
Published by github-actions[bot] over 2 years ago
Electrum - v0.1.12
Electrum v0.1.12
Merged pull requests:
- Add min_energy(::PlanewaveWavefunction) and max_energy(::PlanewaveWavefunction) (#188) (@brainandforce)
- New Electrum.dimension internal function and upgrades to Electrum.DataSpace methods (#189) (@brainandforce)
- Julia
Published by github-actions[bot] over 2 years ago
Electrum - v0.1.10
Electrum v0.1.10
Merged pull requests:
- Support for POSCARs with Cartesian coordinates (#184) (@brainandforce)
- Improvement in NamedAtom(::AbstractString) constructor and extra docstrings/tests (#185) (@brainandforce)
- Fix/documentation builds (#186) (@brainandforce)
Closed issues:
- readPOSCAR does not handle Cartesian POSCARS (#183)
- Julia
Published by github-actions[bot] over 2 years ago
Electrum - v0.1.0
Electrum v0.1.0
Closed issues:
- M not defined in Xtal.ProjectedDensityOfStates (#20)
- Reading ABINIT WFK files (#27)
- readPROCAR returns old FatBands struct (#57)
- Moving pseudopotential functionality to a different package (#63)
- Getting codecov to work on main and upload data (#123)
- Reading everything in a VASP calculation at once (#126)
- Making supercell() work for arbitary matrices (#127)
- Defining the package's unit system (#143)
- k-point data type (#150)
- Returning PlanewaveWavefunction in other functions (#160)
Merged pull requests:
- Added XYZ reading functionality (#1) (@brainandforce)
- Incremental compile fix (#2) (@brainandforce)
- Parser fixes (#3) (@brainandforce)
- Documentation update (#4) (@brainandforce)
- Final fixes (#5) (@brainandforce)
- Final merge for 0.1.1 (#6) (@brainandforce)
- Fixed improper use of BasisVectors that broke readXSF3D() (#7) (@brainandforce)
- Added readPROCAR() (#9) (@xamberl)
- Datagrid math and pseudopotential tools (#10) (@brainandforce)
- New structs for atomic data and spherical harmonics (#11) (@brainandforce)
- New release (#12) (@brainandforce)
- Read CPpackage2 outputs (#13) (@brainandforce)
- Added CP reading + fixed serious problem with ABINIT datagrid reading (#14) (@brainandforce)
- Added missing SphericalComponents constructor (#15) (@brainandforce)
- Method fixes (#16) (@brainandforce)
- File reorganization (#19) (@brainandforce)
- integrated DOS in ProjectedDensityofStates (#21) (@xamberl)
- Merge dev to main (#22) (@xamberl)
- Additional corrections to projected DOS (#23) (@xamberl)
- Reads lm- and phase-decomposed PROCARs (#24) (@xamberl)
- New correction for reading phase-delimited PROCARs (#25) (@xamberl)
- Fixed version number suffixed with "dev" (#26) (@brainandforce)
- Fixed string escaping that wasn't compatible with Julia 1.6 (#28) (@brainandforce)
- Small fixes to XSF reading (#29) (@brainandforce)
- Fix to get writeXSF() working again (#31) (@brainandforce)
- XSF fixes (#32) (@brainandforce)
- Consistent function names (#33) (@brainandforce)
- New and improved datagrid operations (#35) (@brainandforce)
- Merge for version 0.1.9 (#36) (@brainandforce)
- Gaussian smearing for DOS (#37) (@pcross0405)
- Datagrid subtraction and indexing update (#38) (@brainandforce)
- Datagrid subtraction and indexing update (redo after force push issue) (#39) (@brainandforce)
- Combine real and imaginary components of FatBands into a single field (#40) (@brainandforce)
- Combine real and imaginary components of FatBands into a single field (#41) (@brainandforce)
- Ability to read abinit wavefunction (WFK) files (#42) (@brainandforce)
- Adding support for performing Fourier transforms on RealSpaceDatagrid (#44) (@brainandforce)
- Big documentation update (#45) (@brainandforce)
- Dos smearing (#46) (@pcross0405)
- Pull for version 0.1.10 (#47) (@brainandforce)
- Smear fix (#48) (@pcross0405)
- Calculation of d-spacing (distance between crystallographic planes) (#49) (@brainandforce)
- Moved dspacing(::RealSpaceDataGrid) to a place where RealSpaceDataGrid is defined (#50) (@brainandforce)
- Defined abs() and abs2() for HKLData (again) (#52) (@brainandforce)
- grid() for HKLData (#53) (@brainandforce)
- Add Patrick to the author list (#55) (@brainandforce)
- Expanded KPointList to include weights (#56) (@brainandforce)
- Fixed readPROCAR() to use updated FatBands constructor (#58) (@brainandforce)
- Numerous fixes for lattice constructors (#59) (@brainandforce)
- Added ability to read POSCAR files (#60) (@brainandforce)
- Created HKLDict struct (dictionary storage for reciprocal space data) (#61) (@brainandforce)
- Removal of more unnecessary type parameters (for AtomPosition, AtomList, and Crystal) (#62) (@brainandforce)
- Bump to version 0.1.12 (#64) (@brainandforce)
- Fixed version number (should have been 0.1.11) (#65) (@brainandforce)
- Remove potentials (#66) (@brainandforce)
- Fixed broken subtyping for CrystalWithDatasets (#67) (@brainandforce)
- Ability to write XYZ files (#68) (@brainandforce)
- Applying functions to RealSpaceDataGrid (#69) (@brainandforce)
- Conversion between RealSpaceDataGrid indices and cartesian coordinates (#70) (@brainandforce)
- Fixed scaling for FFT result (#71) (@brainandforce)
- Merge for version 0.1.13: the Unlucky Update (#72) (@brainandforce)
- Datagrid iterator updates (#73) (@brainandforce)
- Added unit support to display methods for objects with units (#74) (@brainandforce)
- Merge for version 0.1.14 (#75) (@brainandforce)
- Datagrid length (#76) (@brainandforce)
- Added definitions for /, abs(), abs2(), angle(), and conj() (#77) (@brainandforce)
- Added basis vector specification to HKLData (#78) (@brainandforce)
- Frequency binning functions (#79) (@brainandforce)
- Release version 0.1.15 (#80) (@brainandforce)
- Broadened integrate(f::Function, g::RealSpaceDataGrid{D,T}) to accept any data type T (#81) (@brainandforce)
- Merge for version 0.1.16 (#82) (@brainandforce)
- FFT.fftfreq() for RealSpaceDataGrid (#83) (@brainandforce)
- Fixes and improvements for BasisVectors (#84) (@brainandforce)
- Bump version number to 0.1.17 (#85) (@brainandforce)
- Methods for writing LAMMPS data files (#86) (@brainandforce)
- Bumped version number to 0.1.18 (#88) (@brainandforce)
- Fftfreq fix (#89) (@brainandforce)
- API updates with export fixes (#90) (@brainandforce)
- Version bump to 0.1.19 (#91) (@brainandforce)
- Crystal updates (#92) (@brainandforce)
- Fix angles (#93) (@brainandforce)
- POSCAR writing functionality (VASP 4.6) (#94) (@brainandforce)
- Update to version 0.1.20 (#95) (@brainandforce)
- Hid/removed extraneous debug statements (#96) (@brainandforce)
- Fix supercell() (#97) (@brainandforce)
- POSCAR options (#98) (@brainandforce)
- Merge for version 0.1.21 (#99) (@brainandforce)
- Readme updates (#100) (@brainandforce)
- Scale spherical harmonics (#101) (@brainandforce)
- Merge for 0.1.22 (#102) (@brainandforce)
- More ability to read VASP inputs (#103) (@xamberl)
- New AbstractBasis, RealBasis and ReciprocalBasis types (#104) (@brainandforce)
- Doc update (#105) (@brainandforce)
- Added testing functionality (#106) (@brainandforce)
- Bump to version 0.1.23 (#107) (@brainandforce)
- Adding CITATION.cff (#108) (@brainandforce)
- Fix for getindex(::KPointList, ::Integer) (#109) (@brainandforce)
- Split data.jl into separate files for different types of data (#110) (@brainandforce)
- More refactoring of code that used BasisVectors (#111) (@brainandforce)
- Refactor of ReciprocalWavefunction and wavefunction reading (#112) (@brainandforce)
- Bump version to 0.1.24 (#113) (@brainandforce)
- Adding energy and occupancy data to ReciprocalWavefunction (#114) (@brainandforce)
- Fix broken sort export (#116) (@brainandforce)
- Doc deployment (#117) (@brainandforce)
- Change of branch strategy (#118) (@brainandforce)
- README updates with badges and new capabilities (#119) (@brainandforce)
- Added Aqua.jl for more extensive testing (#120) (@brainandforce)
- Added more continuous integrations for testing (#121) (@brainandforce)
- Automatically resolve VASP filenames if a directory is given (#122) (@brainandforce)
- get_fermi() now returns alpha+beta value (#124) (@xamberl)
- Testing to fix codecov report upload failures (#125) (@brainandforce)
- Fixes and testing for supercell() (#128) (@brainandforce)
- Refactor show methods (#129) (@brainandforce)
- Final supercell construction fix?? (#131) (@brainandforce)
- Refactoring of show methods (#132) (@brainandforce)
- Phonons (#133) (@xamberl)
- Added Fermi energy calculation for wavefunctions (#135) (@brainandforce)
- Fixed broken colon indexing, axes(), and iterate() for RealSpaceDataGrid (#136) (@brainandforce)
- New function to read phonon DOS (#137) (@xamberl)
- Package rename from Xtal.jl to Electrum.jl (#138) (@brainandforce)
- Fix incrementHKL to stay within bounds (#139) (@xamberl)
- Adding k-points to HKLData (#140) (@brainandforce)
- Enormous atom refactor (#141) (@brainandforce)
- Broaden type signatures for file names (#147) (@brainandforce)
- Fixing the type system for datagrid types (#148) (@brainandforce)
- Read LAMMPS atomic position data (#149) (@brainandforce)
- Fixed indexing for KPointList (#151) (@brainandforce)
- Adding testing for AbstractCrystal types (#152) (@brainandforce)
- Excluded irrelevant files from codecov (#153) (@brainandforce)
- Tools for working with FFT binning (#154) (@brainandforce)
- Refactor/planewave wavefunction (#155) (@brainandforce)
- New k-point interface (#156) (@brainandforce)
- POSCAR/CONTCAR writing improvements (#158) (@brainandforce)
- Depreciates readKPOINTS (#159) (@xamberl)
- Updating names of abinit file reading functions (#161) (@brainandforce)
- Use Hartree atomic units everywhere (#163) (@brainandforce)
- More testing/functionality for abinit headers (#164) (@brainandforce)
- Fix show method for PlanewaveWavefunction/make it nicer for AbstractBasis (#165) (@brainandforce)
- Refactor RealBasis and ReciprocalBasis into new Electrum.LatticeBasis{S,D,T} type (#166) (@brainandforce)
- Unified DataGrid type to replace RealDataGrid and ReciprocalDataGrid (#167) (@brainandforce)
- Julia
Published by github-actions[bot] almost 3 years ago