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brainandforce
/
Electrum.jl
A Julian toolkit for solid-state chemical theory.
MIT License
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Adding energy and occupancy data to `ReciprocalWavefunction`
#114
brainandforce
closed
2 years ago
0
Bump version to 0.1.24
#113
brainandforce
closed
2 years ago
0
Refactor of `ReciprocalWavefunction` and wavefunction reading
#112
brainandforce
closed
2 years ago
0
More refactoring of code that used `BasisVectors`
#111
brainandforce
closed
2 years ago
0
Split `data.jl` into separate files for different types of data
#110
brainandforce
closed
2 years ago
0
Fix for `getindex(::KPointList, ::Integer)`
#109
brainandforce
closed
2 years ago
0
Adding CITATION.cff
#108
brainandforce
closed
2 years ago
1
Bump to version 0.1.23
#107
brainandforce
closed
2 years ago
0
Added testing functionality
#106
brainandforce
closed
2 years ago
0
Doc update
#105
brainandforce
closed
2 years ago
0
New `AbstractBasis`, `RealBasis` and `ReciprocalBasis` types
#104
brainandforce
closed
2 years ago
0
More ability to read VASP inputs
#103
xamberl
closed
2 years ago
0
Merge for 0.1.22
#102
brainandforce
closed
2 years ago
0
Scale spherical harmonics
#101
brainandforce
closed
2 years ago
1
Readme updates
#100
brainandforce
closed
2 years ago
0
Merge for version 0.1.21
#99
brainandforce
closed
2 years ago
0
POSCAR options
#98
brainandforce
closed
2 years ago
0
Fix `supercell()`
#97
brainandforce
closed
2 years ago
0
Hid/removed extraneous debug statements
#96
brainandforce
closed
2 years ago
0
Update to version 0.1.20
#95
brainandforce
closed
2 years ago
0
POSCAR writing functionality (VASP 4.6)
#94
brainandforce
closed
2 years ago
0
Fix angles
#93
brainandforce
closed
2 years ago
0
Crystal updates
#92
brainandforce
closed
2 years ago
0
Version bump to 0.1.19
#91
brainandforce
closed
2 years ago
0
API updates with export fixes
#90
brainandforce
closed
2 years ago
0
Fftfreq fix
#89
brainandforce
closed
2 years ago
0
Bumped version number to 0.1.18
#88
brainandforce
closed
2 years ago
0
Bump version number to 0.1.18
#87
brainandforce
closed
2 years ago
1
Methods for writing LAMMPS data files
#86
brainandforce
closed
2 years ago
0
Bump version number to 0.1.17
#85
brainandforce
closed
2 years ago
0
Fixes and improvements for `BasisVectors`
#84
brainandforce
closed
2 years ago
0
`FFT.fftfreq()` for `RealSpaceDataGrid`
#83
brainandforce
closed
2 years ago
0
Merge for version 0.1.16
#82
brainandforce
closed
2 years ago
0
Broadened `integrate(f::Function, g::RealSpaceDataGrid{D,T})` to accept any data type `T`
#81
brainandforce
closed
2 years ago
1
Release version 0.1.15
#80
brainandforce
closed
2 years ago
1
Frequency binning functions
#79
brainandforce
closed
2 years ago
0
Added basis vector specification to `HKLData`
#78
brainandforce
closed
2 years ago
0
Added definitions for `/`, `abs()`, `abs2()`, `angle()`, and `conj()`
#77
brainandforce
closed
2 years ago
0
Datagrid length
#76
brainandforce
closed
2 years ago
0
Merge for version 0.1.14
#75
brainandforce
closed
2 years ago
0
Added unit support to display methods for objects with units
#74
brainandforce
closed
2 years ago
0
Datagrid iterator updates
#73
brainandforce
closed
2 years ago
1
Merge for version 0.1.13: the Unlucky Update
#72
brainandforce
closed
2 years ago
0
Fixed scaling for FFT result
#71
brainandforce
closed
2 years ago
0
Conversion between `RealSpaceDataGrid` indices and cartesian coordinates
#70
brainandforce
closed
2 years ago
0
Applying functions to `RealSpaceDataGrid`
#69
brainandforce
closed
2 years ago
0
Ability to write XYZ files
#68
brainandforce
closed
2 years ago
1
Fixed broken subtyping for `CrystalWithDatasets`
#67
brainandforce
closed
2 years ago
0
Remove potentials
#66
brainandforce
closed
2 years ago
1
Fixed version number (should have been 0.1.11)
#65
brainandforce
closed
2 years ago
0
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