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Deprecate parse_all_electron_energy, parse_energy_decomposition, parse_paw_contribution, & parse_smearing_energy #117

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merged 3 commits into from
Oct 28, 2023
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Deprecate parse_all_electron_energy, parse_energy_decomposition, parse_paw_contribution, & parse_smearing_energy #117

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ba1e651
Add more fields to `ConvergedEnergy` & update `Base.tryparse`
singularitti Oct 28, 2023
ddca570
Update `UnconvergedEnergy` & `Base.tryparse`
singularitti Oct 28, 2023
ed26132
Deprecate `parse_all_electron_energy`, `parse_energy_decomposition`, …
singularitti Oct 28, 2023
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72 changes: 63 additions & 9 deletions src/PWscf/output/each.jl
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Original file line number Diff line number Diff line change
Expand Up @@ -130,9 +130,9 @@ function Base.tryparse(::Type{Diagonalization}, str::AbstractString)
end
end

struct UnconvergedEnergy <: PWOutputItem
Base.@kwdef struct UnconvergedEnergy <: PWOutputItem
total_energy::Float64
harris_foulkes_estimate::Maybe{Float64}
harris_foulkes_estimate::Maybe{Float64} = nothing
estimated_scf_accuracy::Float64
end

Expand All @@ -145,17 +145,32 @@ function Base.tryparse(::Type{UnconvergedEnergy}, str::AbstractString)
if isnothing(matched)
return nothing
else
ɛ, hf, δ = map(_parser, matched.captures)
return UnconvergedEnergy(ɛ, hf, δ)
total, harris_foulkes_estimate, estimated_scf_accuracy = map(
_parser, matched.captures
)
return UnconvergedEnergy(total, harris_foulkes_estimate, estimated_scf_accuracy)
end
end

_parser(x) = isnothing(x) ? x : parse(Float64, x)

struct ConvergedEnergy <: PWOutputItem
total_energy::Float64
harris_foulkes_estimate::Maybe{Float64}
Base.@kwdef struct ConvergedEnergy <: PWOutputItem
total::Float64
harris_foulkes_estimate::Maybe{Float64} = nothing
estimated_scf_accuracy::Float64
all_electron::Maybe{Float64} = nothing
one_electron::Maybe{Float64} = nothing
hartree::Maybe{Float64} = nothing
xc::Maybe{Float64} = nothing
ewald::Maybe{Float64} = nothing
one_center_paw::Maybe{Float64} = nothing
paw_hartree_ae::Maybe{Float64} = nothing
paw_hartree_ps::Maybe{Float64} = nothing
paw_xc_ae::Maybe{Float64} = nothing
paw_xc_ps::Maybe{Float64} = nothing
total_e_h_paw::Maybe{Float64} = nothing
total_e_xc_paw::Maybe{Float64} = nothing
smearing::Maybe{Float64} = nothing
end

function Base.parse(::Type{ConvergedEnergy}, str::AbstractString)
Expand All @@ -167,7 +182,46 @@ function Base.tryparse(::Type{ConvergedEnergy}, str::AbstractString)
if isnothing(matched)
return nothing
else
ɛ, hf, δ = map(_parser, matched.captures[1:3])
return ConvergedEnergy(ɛ, hf, δ)
total, harris_foulkes_estimate, estimated_scf_accuracy = map(
_parser, matched.captures[1:3]
)
all_electron = if !isnothing(matched[:ae])
parse(Float64, only(match(Regex(FIXED_POINT_REAL), matched[:ae])))
end
one_electron, hartree, xc, ewald = if !isnothing(matched[:decomp])
map(
Base.Fix1(parse, Float64) ∘ only,
eachmatch(Regex(FIXED_POINT_REAL), matched[:decomp]),
)
end
# one_center_paw,
# paw_hartree_ae, paw_hartree_ps, paw_xc_ae, paw_xc_ps, total_e_h_paw,
# total_e_xc_paw = if !isnothing(matched[:decomp])
# map(
# Base.Fix1(parse, Float64) ∘ only,
# eachmatch(Regex(FIXED_POINT_REAL), matched[:decomp]),
# )
# end
smearing = if !isnothing(matched[:smearing])
parse(Float64, only(match(Regex(FIXED_POINT_REAL), matched[:smearing])))
end
return ConvergedEnergy(;
total,
harris_foulkes_estimate,
estimated_scf_accuracy,
all_electron,
one_electron,
hartree,
xc,
ewald,
# one_center_paw,
# paw_hartree_ae,
# paw_hartree_ps,
# paw_xc_ae,
# paw_xc_ps,
# total_e_h_paw,
# total_e_xc_paw,
smearing,
)
end
end
71 changes: 0 additions & 71 deletions src/PWscf/output/output.jl
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Original file line number Diff line number Diff line change
Expand Up @@ -13,10 +13,6 @@ export Preamble,
export parse_symmetries,
parse_stress,
parse_bands,
parse_all_electron_energy,
parse_energy_decomposition,
parse_paw_contribution,
parse_smearing_energy,
parse_version,
parse_parallel_info,
parse_fft_dimensions,
Expand Down Expand Up @@ -100,73 +96,6 @@ function parse_bands(str::AbstractString)
return kpts, bands
end # function parse_bands

function parse_all_electron_energy(str::AbstractString)
df = DataFrame(; step=Int[], ae=Maybe{Float64}[])
for (i, m) in enumerate(eachmatch(CONVERGED_ELECTRONS_ENERGY, str))
ae = if any(==(nothing), (m, m[:ae]))
nothing
else
parse(Float64, match(Regex(FIXED_POINT_REAL), m[:ae])[1])
end
push!(df, [i ae])
end
return df
end # function parse_all_electron_energy

function parse_energy_decomposition(str::AbstractString)
df = DataFrame(;
step=Int[],
onelectron=Maybe{Float64}[],
hartree=Maybe{Float64}[],
xc=Maybe{Float64}[],
ewald=Maybe{Float64}[],
)
for (i, m) in enumerate(eachmatch(CONVERGED_ELECTRONS_ENERGY, str))
data = if any(==(nothing), (m, m[:decomp]))
ntuple(_ -> nothing, 4)
else
map(x -> parse(Float64, x[1]), eachmatch(Regex(FIXED_POINT_REAL), m[:decomp]))
end
push!(df, [i data...])
end
return df
end # function parse_energy_decomposition

function parse_paw_contribution(str::AbstractString)
df = DataFrame(;
step=Int[],
one_electron=Maybe{Float64}[],
hartree_ae=Maybe{Float64}[],
hartree_ps=Maybe{Float64}[],
xc_ae=Maybe{Float64}[],
xc_ps=Maybe{Float64}[],
eh=Maybe{Float64}[],
exc=Maybe{Float64}[],
)
for (i, m) in enumerate(eachmatch(CONVERGED_ELECTRONS_ENERGY, str))
data = if any(==(nothing), (m, m[:one]))
ntuple(_ -> nothing, 6)
else
map(x -> parse(Float64, x[1]), eachmatch(Regex(FIXED_POINT_REAL), m[:one]))
end
push!(df, [i data...])
end
return df
end # function parse_paw_contribution

function parse_smearing_energy(str::AbstractString)
df = DataFrame(; step=Int[], smearing=Maybe{Float64}[])
for (i, m) in enumerate(eachmatch(CONVERGED_ELECTRONS_ENERGY, str))
smearing = if any(==(nothing), (m, m[:smearing]))
nothing
else
parse(Float64, match(Regex(FIXED_POINT_REAL), m[:smearing])[1])
end
push!(df, [i smearing])
end
return df
end # function parse_smearing_energy

function parse_version(str::AbstractString)::Maybe{VersionNumber}
m = match(PWSCF_VERSION, str)
m !== nothing ? vparse(m[:version]) : return nothing
Expand Down
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