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brainandforce
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Electrum.jl
A Julian toolkit for solid-state chemical theory.
MIT License
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Fix reading alphabeta in `get_fermi` for VASP 6
#214
xamberl
closed
7 months ago
0
Version 0.1.18: fixes to `writeXYZ()`
#213
brainandforce
closed
10 months ago
1
`atoms()` not defined
#212
xamberl
closed
10 months ago
1
Integration of LengthFreeStaticMatrices.jl
#211
brainandforce
opened
11 months ago
0
Added `CoordinateVector` to represent coordinates in real/reciprocal space
#210
brainandforce
closed
11 months ago
1
`BySpace` and `ByCoordinate` traits have been refactored and exported
#209
brainandforce
closed
12 months ago
1
Begin active development of 0.2
#208
brainandforce
closed
1 year ago
0
`inv(::LatticeBasis)` should return the matrix inverse, not the dual lattice
#207
brainandforce
closed
1 year ago
1
`ShiftVector{S,D,T}` type as a generic type, which `KPoint{D,T}` is an alias of
#206
brainandforce
closed
1 year ago
1
Features/spin bivector
#205
brainandforce
closed
1 year ago
2
The typing of `KPoint{D}` needs to be changed
#204
brainandforce
closed
11 months ago
2
Split documentation for different data types into new sections
#203
brainandforce
closed
1 year ago
1
`eachvertex` iterator for `RealBasis`, `ReciprocalBasis`, and even `AbstractMatrix` types
#202
brainandforce
closed
1 year ago
1
Support for Quantum Espresso
#201
brainandforce
opened
1 year ago
0
JLD2 output support (and how to serialize `PlanewaveWavefunction`)
#200
brainandforce
opened
1 year ago
0
New `Multiplicity{M}` type
#199
brainandforce
closed
1 year ago
2
Fixes for `LatticeBasis` and `energies`/`occupancies`
#198
brainandforce
closed
1 year ago
0
Increasing the flexibility of `DataGrid`
#197
brainandforce
opened
1 year ago
0
`nonzero_g_indices` and `nonzero_g_vectors` functions
#196
brainandforce
closed
1 year ago
1
`EnergyOccupancy` data type and methods
#195
brainandforce
closed
1 year ago
1
`DataGrid` and `PlanewaveWavefunction` now subtype `DenseArray`
#194
brainandforce
closed
1 year ago
1
The subtype relation of `PlanewaveWavefunction` is wrong
#193
brainandforce
opened
1 year ago
0
`read_abinit_WFK` stores k-point mesh correctly
#192
brainandforce
closed
1 year ago
1
`read_abinit_WFK` does not store k-points
#191
brainandforce
closed
1 year ago
0
Fix/vasp energies
#190
xamberl
closed
1 year ago
1
New `Electrum.dimension` internal function and upgrades to `Electrum.DataSpace` methods
#189
brainandforce
closed
1 year ago
0
Add `min_energy(::PlanewaveWavefunction)` and `max_energy(::PlanewaveWavefunction)`
#188
brainandforce
closed
1 year ago
1
`NamedAtom` now uses the `InlineString15` type for its field
#187
brainandforce
closed
1 year ago
1
Fix/documentation builds
#186
brainandforce
closed
1 year ago
1
Improvement in `NamedAtom(::AbstractString)` constructor and extra docstrings/tests
#185
brainandforce
closed
1 year ago
1
Support for POSCARs with Cartesian coordinates
#184
brainandforce
closed
1 year ago
2
`readPOSCAR` does not handle Cartesian POSCARS
#183
xamberl
closed
1 year ago
0
Start packaging things up into submodules
#182
brainandforce
opened
1 year ago
0
Remove automatic k-point rounding
#181
brainandforce
closed
1 year ago
1
Broadened element type specification for `KPoint`
#180
brainandforce
closed
1 year ago
1
Added back `AbstractBasis` type
#179
brainandforce
closed
1 year ago
1
Eliminate bounds checking for `DataGrid`
#178
brainandforce
closed
1 year ago
1
TOML writing support
#177
brainandforce
closed
1 year ago
1
Support for abinit 9.10.1 outputs
#176
brainandforce
closed
1 year ago
1
Fix more XSF reading/writing bugs
#175
brainandforce
closed
1 year ago
1
Fix outstanding bugs in XSF writing
#174
brainandforce
closed
1 year ago
1
Partial derivatives, gradients, directional derivatives
#173
brainandforce
closed
1 year ago
1
Fixed definition of the `lengths()` function for basis vectors
#172
brainandforce
closed
1 year ago
1
Fixed voxel size calculation
#171
brainandforce
closed
1 year ago
1
Voxel size incorrectly references the length of the basis and not the length of the grid
#170
xamberl
closed
1 year ago
0
`lengths()` fails for RealBasis
#169
xamberl
closed
1 year ago
1
TagBot trigger issue
#168
JuliaTagBot
closed
1 year ago
19
Unified `DataGrid` type to replace `RealDataGrid` and `ReciprocalDataGrid`
#167
brainandforce
closed
1 year ago
2
Refactor `RealBasis` and `ReciprocalBasis` into new `Electrum.LatticeBasis{S,D,T}` type
#166
brainandforce
closed
1 year ago
1
Fix show method for `PlanewaveWavefunction`/make it nicer for `AbstractBasis`
#165
brainandforce
closed
1 year ago
1
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