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brainandforce
/
Electrum.jl
A Julian toolkit for solid-state chemical theory.
MIT License
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More testing/functionality for abinit headers
#164
brainandforce
closed
1 year ago
1
Use Hartree atomic units everywhere
#163
brainandforce
closed
1 year ago
1
What is `maxHKLindex()` doing? Implications for reading wavefunction files
#162
brainandforce
opened
1 year ago
1
Updating names of abinit file reading functions
#161
brainandforce
closed
1 year ago
1
Returning `PlanewaveWavefunction` in other functions
#160
xamberl
closed
1 year ago
3
Depreciates `readKPOINTS`
#159
xamberl
closed
1 year ago
3
POSCAR/CONTCAR writing improvements
#158
brainandforce
closed
1 year ago
1
Gradient for `RealSpaceDataGrid`
#157
brainandforce
closed
1 year ago
1
New k-point interface
#156
brainandforce
closed
1 year ago
2
Refactor/planewave wavefunction
#155
brainandforce
closed
1 year ago
1
Tools for working with FFT binning
#154
brainandforce
closed
1 year ago
1
Excluded irrelevant files from codecov
#153
brainandforce
closed
1 year ago
0
Adding testing for `AbstractCrystal` types
#152
brainandforce
closed
1 year ago
1
Fixed indexing for `KPointList`
#151
brainandforce
closed
1 year ago
1
k-point data type
#150
brainandforce
closed
1 year ago
1
Read LAMMPS atomic position data
#149
brainandforce
closed
1 year ago
0
Fixing the type system for datagrid types
#148
brainandforce
closed
1 year ago
2
Broaden type signatures for file names
#147
brainandforce
closed
1 year ago
0
Adding `InlineStrings` and conversion semantics for `NamedAtom` structs
#146
brainandforce
closed
1 year ago
2
Helping abinit file reading/writing functions conform with standards
#145
brainandforce
closed
1 year ago
3
Seysen basis reduction (of real and reciprocal lattices simultaneously)
#144
brainandforce
opened
1 year ago
0
Defining the package's unit system
#143
brainandforce
closed
1 year ago
2
Compatibility/interoperability with AtomsBase
#142
brainandforce
opened
1 year ago
7
Enormous atom refactor
#141
brainandforce
closed
1 year ago
1
Adding k-points to `HKLData`
#140
brainandforce
closed
1 year ago
1
Fix `incrementHKL` to stay within bounds
#139
xamberl
closed
1 year ago
1
Package rename from Xtal.jl to Electrum.jl
#138
brainandforce
closed
1 year ago
0
New function to read phonon DOS
#137
xamberl
closed
1 year ago
2
Fixed broken colon indexing, `axes()`, and `iterate()` for `RealSpaceDataGrid`
#136
brainandforce
closed
1 year ago
1
Added Fermi energy calculation for wavefunctions
#135
brainandforce
closed
1 year ago
1
Phonons
#134
xamberl
closed
1 year ago
3
Phonons
#133
xamberl
closed
1 year ago
2
Refactoring of show methods
#132
brainandforce
closed
1 year ago
1
Final supercell construction fix??
#131
brainandforce
closed
1 year ago
3
Feature request: Add ability to read in VASP DOSCARS with spin
#130
xamberl
opened
2 years ago
0
Refactor show methods
#129
brainandforce
closed
2 years ago
3
Fixes and testing for `supercell()`
#128
brainandforce
closed
2 years ago
1
Making `supercell()` work for arbitary matrices
#127
brainandforce
closed
1 year ago
7
Reading everything in a VASP calculation at once
#126
brainandforce
closed
1 year ago
1
Testing to fix codecov report upload failures
#125
brainandforce
closed
2 years ago
2
`get_fermi()` now returns alpha+beta value
#124
xamberl
closed
2 years ago
2
Getting codecov to work on `main` and upload data
#123
brainandforce
closed
2 years ago
2
Automatically resolve VASP filenames if a directory is given
#122
brainandforce
closed
2 years ago
1
Added more continuous integrations for testing
#121
brainandforce
closed
2 years ago
0
Added Aqua.jl for more extensive testing
#120
brainandforce
closed
2 years ago
0
README updates with badges and new capabilities
#119
brainandforce
closed
2 years ago
0
Change of branch strategy
#118
brainandforce
closed
2 years ago
0
Doc deployment
#117
brainandforce
closed
2 years ago
0
Fix broken sort export
#116
brainandforce
closed
2 years ago
0
Bump to version 0.1.25
#115
brainandforce
closed
2 years ago
0
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