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CurrentModule
declaration to simplify some docstrings
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# Atoms | ||
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```@meta | ||
CurrentModule = Electrum | ||
``` | ||
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## Constructors and types | ||
```@docs | ||
Electrum.NamedAtom | ||
Electrum.AbstractAtomPosition | ||
Electrum.CartesianAtomPosition | ||
Electrum.FractionalAtomPosition | ||
Electrum.AbstractAtomList | ||
Electrum.AtomList | ||
Electrum.PeriodicAtomList | ||
NamedAtom | ||
AbstractAtomPosition | ||
CartesianAtomPosition | ||
FractionalAtomPosition | ||
AbstractAtomList | ||
AtomList | ||
PeriodicAtomList | ||
``` | ||
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## Extracting data | ||
```@docs | ||
Electrum.name | ||
Electrum.atomic_number | ||
Electrum.isdummy | ||
Electrum.atomtypes | ||
Electrum.natomtypes | ||
Electrum.atomcounts | ||
name | ||
atomic_number | ||
isdummy | ||
atomtypes | ||
natomtypes | ||
atomcounts | ||
Base.isapprox(::T, ::T) where T<:AbstractAtomPosition | ||
Electrum.distance(::CartesianAtomPosition, ::CartesianAtomPosition) | ||
distance(::CartesianAtomPosition, ::CartesianAtomPosition) | ||
``` | ||
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## Moving and processing atom lists | ||
```@docs | ||
Electrum.deduplicate | ||
Electrum.move_into_cell | ||
Electrum.supercell | ||
deduplicate | ||
move_into_cell | ||
supercell | ||
``` |
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# Crystals | ||
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```@meta | ||
CurrentModule = Electrum | ||
``` | ||
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## Constructors and types | ||
```@docs | ||
Electrum.AbstractCrystal | ||
Electrum.Crystal | ||
Electrum.CrystalWithDatasets | ||
AbstractCrystal | ||
Crystal | ||
CrystalWithDatasets | ||
``` | ||
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## Methods | ||
```@docs | ||
Electrum.generators | ||
Electrum.get_transform | ||
Electrum.set_transform! | ||
generators | ||
get_transform | ||
set_transform! | ||
``` |
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# File types | ||
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```@meta | ||
CurrentModule = Electrum | ||
``` | ||
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## Miscellaneous | ||
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### Reading | ||
```@docs | ||
Electrum.readXYZ | ||
Electrum.readCPcoeff | ||
Electrum.readCPgeo | ||
Electrum.readCPcell | ||
readXYZ | ||
readCPcoeff | ||
readCPgeo | ||
readCPcell | ||
``` | ||
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### Writing | ||
```@docs | ||
Electrum.writeXYZ | ||
Electrum.writeTOML | ||
writeXYZ | ||
writeTOML | ||
``` | ||
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## XCrysDen XSF files | ||
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### Reading | ||
```@docs | ||
Electrum.readXSF | ||
Electrum.readXSF3D | ||
readXSF | ||
readXSF3D | ||
``` | ||
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### Writing | ||
```@docs | ||
Electrum.writeXSF | ||
writeXSF | ||
``` | ||
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## ABINIT files | ||
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### Reading | ||
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```@docs | ||
Electrum.read_abinit_DEN | ||
Electrum.read_abinit_POT | ||
Electrum.read_abinit_WFK | ||
read_abinit_DEN | ||
read_abinit_POT | ||
read_abinit_WFK | ||
``` | ||
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## VASP files | ||
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### Reading | ||
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```@docs | ||
Electrum.readCONTCAR | ||
Electrum.readDOSCAR | ||
Electrum.readPOSCAR | ||
Electrum.readPROCAR | ||
Electrum.readWAVECAR | ||
Electrum.get_fermi | ||
readCONTCAR | ||
readDOSCAR | ||
readPOSCAR | ||
readPROCAR | ||
readWAVECAR | ||
get_fermi | ||
``` | ||
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### Writing | ||
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```@docs | ||
Electrum.writeCONTCAR | ||
Electrum.writePOSCAR | ||
writeCONTCAR | ||
writePOSCAR | ||
``` | ||
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## LAMMPS | ||
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### Reading | ||
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```@docs | ||
Electrum.read_lammps_data | ||
read_lammps_data | ||
``` | ||
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### Writing | ||
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```@docs | ||
Electrum.write_lammps_data | ||
write_lammps_data | ||
``` |
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# Geometric data | ||
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```@meta | ||
CurrentModule = Electrum | ||
``` | ||
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## Lattices | ||
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### Constructors and types | ||
```@docs | ||
Electrum.RealBasis | ||
Electrum.ReciprocalBasis | ||
Electrum.AbstractBasis | ||
RealBasis | ||
ReciprocalBasis | ||
AbstractBasis | ||
``` | ||
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### Basis information from other data types | ||
```@docs | ||
Electrum.basis | ||
Electrum.dualbasis | ||
basis | ||
dualbasis | ||
``` | ||
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### Mathematical operations | ||
```@docs | ||
Base.inv(::Electrum.LatticeBasis) | ||
Electrum.dual | ||
Electrum.lengths(::Electrum.LatticeBasis) | ||
Electrum.volume(::Electrum.LatticeBasis) | ||
Electrum.angles_cos | ||
Electrum.angles_rad | ||
Electrum.angles_deg | ||
Electrum.gram | ||
Electrum.triangularize | ||
dual | ||
lengths(::Electrum.LatticeBasis) | ||
volume(::Electrum.LatticeBasis) | ||
angles_cos | ||
angles_rad | ||
angles_deg | ||
gram | ||
triangularize | ||
``` | ||
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### Iterators | ||
```@docs | ||
Electrum.eachvertex | ||
eachvertex | ||
``` | ||
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### Miscellaneous | ||
```@docs | ||
Electrum.maxHKLindex | ||
maxHKLindex | ||
``` | ||
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## Shift vectors | ||
```@docs | ||
Electrum.ShiftVector | ||
Electrum.KPoint | ||
Electrum.weight | ||
ShiftVector | ||
KPoint | ||
weight | ||
``` | ||
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## k-point meshes | ||
```@docs | ||
Electrum.KPointMesh | ||
Electrum.nkpt | ||
KPointMesh | ||
nkpt | ||
``` |