Skip to content

DFTK.Model <: AtomsBase.AbstractSystem #1011

New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Draft
wants to merge 1 commit into
base: master
Choose a base branch
from
Draft

DFTK.Model <: AtomsBase.AbstractSystem #1011

Show file tree
Hide file tree
Changes from all commits
Commits
Show all changes
1 commit
Select commit
File filter

Filter by extension

Filter by extension
Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
4 changes: 2 additions & 2 deletions Project.toml
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -72,8 +72,8 @@ DFTKWriteVTKExt = "WriteVTK"
[compat]
AbstractFFTs = "1"
Artifacts = "1"
AtomsBase = "0.3.1"
AtomsCalculators = "0.1"
AtomsBase = "0.4"
AtomsCalculators = "0.2"
Brillouin = "0.5.14"
CUDA = "5"
ChainRulesCore = "1.15"
Expand Down
2 changes: 1 addition & 1 deletion src/Model.jl
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -3,7 +3,7 @@
# A physical specification of a model.
# Contains the geometry information, but no discretization parameters.
# The exact model used is defined by the list of terms.
struct Model{T <: Real, VT <: Real}
struct Model{T <: Real, VT <: Real} <: AbstractSystem{3}
# T is the default type to express data, VT the corresponding bare value type (i.e. not dual)

# Human-readable name for the model (like LDA, PBE, ...)
Expand Down
8 changes: 8 additions & 0 deletions src/external/atomsbase.jl
View file
Open in desktop
Original file line number Diff line number Diff line change
@@ -1,6 +1,14 @@
using AtomsBase
# Key functionality to integrate DFTK and AtomsBase

# implement AtomsBase interface directly on `Model` object
Base.length(m::Model) = length(m.atoms)
Base.getindex(m::Model, i) = m.atoms[i]
position(m::Model, i) = DFTK.vector_red_to_cart(m, m.positions[i]) * u"a0_au"
mass(m::Model, i) = m[i].mass
species(m::Model, i) = m[i].symbol
cell(m::Model) = PeriodicCell((m.lattice[:,1], m.lattice[:,2], m.lattice[:,3]), (true, true, true))

function parse_system(system::AbstractSystem{D}) where {D}
if !all(periodicity(system))
error("DFTK only supports calculations with periodic boundary conditions.")
Expand Down