Skip to content

Commit

Permalink
Used CurrentModule declaration to simplify some docstrings
Browse files Browse the repository at this point in the history
  • Loading branch information
brainandforce committed Nov 30, 2023
1 parent e91f014 commit b359c91
Show file tree
Hide file tree
Showing 5 changed files with 134 additions and 114 deletions.
38 changes: 21 additions & 17 deletions docs/src/api/atoms.md
Original file line number Diff line number Diff line change
@@ -1,31 +1,35 @@
# Atoms

```@meta
CurrentModule = Electrum
```

## 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
```

## 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)
```

## Moving and processing atom lists
```@docs
Electrum.deduplicate
Electrum.move_into_cell
Electrum.supercell
deduplicate
move_into_cell
supercell
```
16 changes: 10 additions & 6 deletions docs/src/api/crystals.md
Original file line number Diff line number Diff line change
@@ -1,15 +1,19 @@
# Crystals

```@meta
CurrentModule = Electrum
```

## Constructors and types
```@docs
Electrum.AbstractCrystal
Electrum.Crystal
Electrum.CrystalWithDatasets
AbstractCrystal
Crystal
CrystalWithDatasets
```

## Methods
```@docs
Electrum.generators
Electrum.get_transform
Electrum.set_transform!
generators
get_transform
set_transform!
```
102 changes: 53 additions & 49 deletions docs/src/api/data.md
Original file line number Diff line number Diff line change
@@ -1,23 +1,27 @@
# Crystal data

```@meta
CurrentModule = Electrum
```

## General

## Basic data grids
```@docs
Electrum.DataGrid
Electrum.RealDataGrid
Electrum.ReciprocalDataGrid
Electrum.fft
Electrum.ifft
DataGrid
RealDataGrid
ReciprocalDataGrid
fft
ifft
AbstractFFTs.fftfreq(::DataGrid)
Electrum.volume(::DataGrid)
Electrum.voxelsize
Electrum.integrate
Electrum.partial_derivative
Electrum.cell_gradient
Electrum.gradient
Electrum.directional_derivative
Electrum.remove_shift
volume(::DataGrid)
voxelsize
integrate
partial_derivative
cell_gradient
gradient
directional_derivative
remove_shift
```

## FFT iterators
Expand All @@ -28,61 +32,61 @@ Electrum.FFTBins

## Spin states
```@docs
Electrum.Multiplicity
Electrum.SpinBivector
Multiplicity
SpinBivector
```

## Energies and occupancies
```@docs
Electrum.AbstractEnergyData
Electrum.EnergyOccupancy
Electrum.StateDensity
Electrum.EnergiesOccupancies
Electrum.energy
Electrum.occupancy
Electrum.density
Electrum.energies
Electrum.occupancies
Electrum.densities
Electrum.min_energy
Electrum.max_energy
Electrum.min_occupancy
Electrum.max_occupancy
Electrum.fermi
AbstractEnergyData
EnergyOccupancy
StateDensity
EnergiesOccupancies
energy
occupancy
density
energies
occupancies
densities
min_energy
max_energy
min_occupancy
max_occupancy
fermi
```

## Wavefunctions
```@docs
Electrum.PlanewaveWavefunction
Electrum.PlanewaveIndex
Electrum.nspin
Electrum.nband(::PlanewaveWavefunction)
Electrum.nonzero_g_indices
Electrum.nonzero_g_vectors
PlanewaveWavefunction
PlanewaveIndex
nspin
nband(::PlanewaveWavefunction)
nonzero_g_indices
nonzero_g_vectors
```

## Band structures
```@docs
Electrum.BandAtKPoint
Electrum.BandStructure
Electrum.nband(::BandStructure)
Electrum.nband(::BandAtKPoint)
Electrum.FatBands
BandAtKPoint
BandStructure
nband(::BandStructure)
nband(::BandAtKPoint)
FatBands
```

## Density of states
```@docs
Electrum.AbstractDensityOfStates
Electrum.DensityOfStates
Electrum.ProjectedDensityOfStates
Electrum.fermi(::AbstractDensityOfStates)
Electrum.smear
Electrum.energies(::AbstractDensityOfStates)
Electrum.nelectrons
AbstractDensityOfStates
DensityOfStates
ProjectedDensityOfStates
fermi(::AbstractDensityOfStates)
smear
energies(::AbstractDensityOfStates)
nelectrons
```

## Atomic data
```@docs
Electrum.SphericalHarmonic
SphericalHarmonic
LinearAlgebra.dot(::SphericalHarmonic, ::SphericalHarmonic)
```
48 changes: 26 additions & 22 deletions docs/src/api/filetypes.md
Original file line number Diff line number Diff line change
@@ -1,74 +1,78 @@
# File types

```@meta
CurrentModule = Electrum
```

## Miscellaneous

### Reading
```@docs
Electrum.readXYZ
Electrum.readCPcoeff
Electrum.readCPgeo
Electrum.readCPcell
readXYZ
readCPcoeff
readCPgeo
readCPcell
```

### Writing
```@docs
Electrum.writeXYZ
Electrum.writeTOML
writeXYZ
writeTOML
```

## XCrysDen XSF files

### Reading
```@docs
Electrum.readXSF
Electrum.readXSF3D
readXSF
readXSF3D
```

### Writing
```@docs
Electrum.writeXSF
writeXSF
```

## ABINIT files

### Reading

```@docs
Electrum.read_abinit_DEN
Electrum.read_abinit_POT
Electrum.read_abinit_WFK
read_abinit_DEN
read_abinit_POT
read_abinit_WFK
```

## VASP files

### Reading

```@docs
Electrum.readCONTCAR
Electrum.readDOSCAR
Electrum.readPOSCAR
Electrum.readPROCAR
Electrum.readWAVECAR
Electrum.get_fermi
readCONTCAR
readDOSCAR
readPOSCAR
readPROCAR
readWAVECAR
get_fermi
```

### Writing

```@docs
Electrum.writeCONTCAR
Electrum.writePOSCAR
writeCONTCAR
writePOSCAR
```

## LAMMPS

### Reading

```@docs
Electrum.read_lammps_data
read_lammps_data
```

### Writing

```@docs
Electrum.write_lammps_data
write_lammps_data
```
44 changes: 24 additions & 20 deletions docs/src/api/geometry.md
Original file line number Diff line number Diff line change
@@ -1,52 +1,56 @@
# Geometric data

```@meta
CurrentModule = Electrum
```

## Lattices

### Constructors and types
```@docs
Electrum.RealBasis
Electrum.ReciprocalBasis
Electrum.AbstractBasis
RealBasis
ReciprocalBasis
AbstractBasis
```

### Basis information from other data types
```@docs
Electrum.basis
Electrum.dualbasis
basis
dualbasis
```

### 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
```

### Iterators
```@docs
Electrum.eachvertex
eachvertex
```

### Miscellaneous
```@docs
Electrum.maxHKLindex
maxHKLindex
```

## Shift vectors
```@docs
Electrum.ShiftVector
Electrum.KPoint
Electrum.weight
ShiftVector
KPoint
weight
```

## k-point meshes
```@docs
Electrum.KPointMesh
Electrum.nkpt
KPointMesh
nkpt
```

0 comments on commit b359c91

Please sign in to comment.