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Fix for issue #37 - missing cell in extxyz files #39

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Fix for issue #37 - missing cell in extxyz files #39

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d8b3842
Fix for issue #37
jameskermode Sep 20, 2023
00c4c68
Merge branch 'master' into issue37
jameskermode Sep 20, 2023
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1 change: 1 addition & 0 deletions Project.toml
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Original file line number Diff line number Diff line change
Expand Up @@ -5,6 +5,7 @@ version = "0.1.14-DEV"

[deps]
AtomsBase = "a963bdd2-2df7-4f54-a1ee-49d51e6be12a"
LinearAlgebra = "37e2e46d-f89d-539d-b4ee-838fcccc9c8e"
PeriodicTable = "7b2266bf-644c-5ea3-82d8-af4bbd25a884"
StaticArrays = "90137ffa-7385-5640-81b9-e52037218182"
Unitful = "1986cc42-f94f-5a68-af5c-568840ba703d"
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19 changes: 19 additions & 0 deletions src/atoms.jl
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@@ -1,3 +1,4 @@
using LinearAlgebra
using AtomsBase
using Unitful
using UnitfulAtomic
Expand Down Expand Up @@ -166,6 +167,24 @@ function Atoms(dict::Dict{String, Any})
end
end

system_data = _dict_remap_fwd(dict["info"])

pbc = dict["pbc"]
system_data[:boundary_conditions] =[p ? Periodic() : DirichletZero() for p in pbc]

if haskey(dict, "cell")
box = [dict["cell"][i, :] for i in 1:D ].*u"Å" # lattice vectors are rows from cell matrix
else
if (pbc == [false, false, false])
extents = [extrema(getindex.(atom_data[:positions], dim)) for dim=1:3]
sizes = [extents[dim][2] - extents[dim][1] for dim=1:3]
box = diagm(sizes)
else
error("No cell specified but pbc = $pbc. This is inconsistent.")
end
end
system_data[:box] = box

Atoms(NamedTuple(atom_data), NamedTuple(system_data))
end
read_dict(dict::Dict{String,Any}) = Atoms(dict)
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10 changes: 6 additions & 4 deletions src/fileio.jl
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Expand Up @@ -269,15 +269,17 @@ function read_frame(fp::Ptr{Cvoid}; verbose=false)
dict = Dict{String, Any}()
dict["N_atoms"] = nat # number of atoms

# cell is transpose of the stored lattice
lattice = extract_lattice!(info)
if (!isnothing(lattice)) dict["cell"] = permutedims(lattice, (2, 1)) end

# periodic boundary conditions
# default is "FFF" if no cell, "TTT" if cell present
dict["pbc"] = isnothing(lattice) ? [false, false, false] : [true, true, true]
if "pbc" in keys(info)
dict["pbc"] = pop!(info, "pbc")
end

# cell is transpose of the stored lattice
lattice = extract_lattice!(info)
if (!isnothing(lattice)) dict["cell"] = permutedims(lattice, (2, 1)) end

delete!(info, "Properties")

# everything else stays in info and arrays
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211 changes: 209 additions & 2 deletions test/runtests.jl
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@@ -1,6 +1,213 @@
using Test

@testset "ExtXYZ.jl" begin
include("dict.jl")
include("atomsbase.jl")
test_xyz(frame) = """2
cutoff=5.50000000 pbc=[T, T, T] nneightol=1.20000000 config_type=isolated_atom matrix=[[$frame.00000000, 1.00000000, 2.00000000], [3.00000000, 4.00000000, 5.00000000], [6.00000000, 7.00000000, 8.00000000]] dft_energy=-158.$(frame)4496821 Lattice="1.00000000 2.00000000 3.00000000 4.00000000 5.00000000 6.00000000 7.00000000 $(frame).00000000 9.00000000" gap_energy=-157.72725320 Properties=species:S:1:pos:R:3:n_neighb:I:1:dft_force:R:3:gap_force:R:3:map_shift:I:3
Si 10.00000000 11.00000000 $frame.00000000 0 0.10000000 0.20000000 0.30000000 0.1$(frame)000000 0.22000000 0.330000000 -1 -2 0
Si 13.00000000 14.00000000 $(frame+1).00000000 0 0.10000000 0.20000000 0.30000000 0.2$(frame)000000 0.22000000 0.330000000 -1 -2 0
"""

infile = "test.xyz"
open(infile, "w") do io
for frame=1:10
print(io, test_xyz(frame))
end
end
outfile = "dump.xyz"

try
@testset "read" begin
seq1 = read_frames(infile)

@test all([s["cell"][3,2] for s in seq1] .== 1.0:10.0)
@test all([s["arrays"]["pos"][3,1] for s in seq1] .== 1.0:10.0)
@test all([s["arrays"]["pos"][3,2] for s in seq1] .== 2.0:11.0)
@test all([s["info"]["matrix"][1,1] for s in seq1] .== 1.0:10.0)
@test all([s["info"]["matrix"][2,1] for s in seq1] .== 3.0)

@test all([s["info"]["dft_energy"] for s in seq1] .== [parse(Float64, "-158.$(frame)4496821") for frame=1:10])
@test all([s["arrays"]["gap_force"][1,1] for s in seq1] .== [parse(Float64, "0.1$(frame)") for frame=1:10])
@test all([s["arrays"]["gap_force"][1,2] for s in seq1] .== [parse(Float64, "0.2$(frame)") for frame=1:10])

seq2 = read_frames(infile, 4:10)
@test all(seq1[4:10] .== seq2)

frame4 = read_frame(infile, 4)
@test frame4 == seq1[4]

frame1 = read_frame(infile)
@test frame1 == seq1[1]

f = open(infile, "r")
seq3 = read_frames(f)
close(f)

@test all(seq1 .== seq3)
end

@testset "convert" begin
nat, info, arrays = ExtXYZ.cfopen(infile, "r") do fp
ExtXYZ.read_frame_dicts(fp)
end
cinfo = convert(Ptr{ExtXYZ.DictEntry}, info)
carrays = convert(Ptr{ExtXYZ.DictEntry}, arrays)

ninfo = convert(Dict{String,Any}, cinfo)
narrays = convert(Dict{String,Any}, carrays)

@test ninfo == info
@test narrays == arrays
end

@testset "write" begin
seq1 = read_frames(infile)
write_frames(outfile, seq1)
seq2 = read_frames(outfile)
@test all(seq1 .≈ seq2) # use custom isapprox(), since expect some loss of precision on round-trip
end

@testset "iread" begin
seq1 = read_frames(infile)
seq2 = collect(iread_frames(infile))
@test all(seq1 .≈ seq2)
end

@testset "iwrite" begin
seq1 = read_frames(infile)
ch = Channel()
job = @async write_frames(outfile, ch)
for frame in seq1
put!(ch, frame)
end
close(ch)
wait(job)
seq2 = read_frames(outfile)
@test all(seq1 .≈ seq2)
end

@testset "missingfile" begin
try
read_frame("bla.extxyz")
catch e
buf = IOBuffer()
showerror(buf, e)
message = String(take!(buf))
@test message == "file bla.extxyz cannot be opened for reading"
end
end

@testset "AtomsBase" begin
seq1 = ExtXYZ.load(infile)
ExtXYZ.save(outfile, seq1)
seq2 = ExtXYZ.load(outfile)
@test all(seq1 .≈ seq2)
@test all(repr(seq1) == repr(seq2))

@testset "AtomsBase unit_tests" begin
at = ExtXYZ.load(infile, 1)
@test at ≈ seq1[1]
@test all(Test_Units.(vcat(seq1, seq2)))
atom_data = Dict(:positions => [[1,2,3],[2,3,4]].*10^(-12)*u"m", :velocities => [[3,4,5],[4,5,6]]*u"Å/(Å*sqrt(u/eV))", :atomic_numbers => [25, 25], :atomic_symbols => [:Mn, :Mn])
system_data = Dict(:box => [[3,3,3],[4,4,4],[5,5,5]]*u"Å", :boundary_conditions => [Periodic(), Periodic(), Periodic()],
:dft_energy => 10*u"eV", :Momentum => 11*u"u*Å/(Å*sqrt(u/eV))", :Force => 12*u"eV/Å", :Stress => [13,14]*u"eV/Å^3", :conv_vec => [10,11,12].*10^(-12)*u"m", :conv_val => 13*10^(-12)*u"m")
sys1 = Atoms(NamedTuple(atom_data), NamedTuple(system_data))
ExtXYZ.save(outfile, sys1)
sys2 = ExtXYZ.load(outfile)
@test(position(sys2) == [[0.010,0.020,0.030],[0.020,0.030,0.040]]*u"Å")
@test(velocity(sys2) == [[3,4,5],[4,5,6]]*u"Å/(Å*sqrt(u/eV))")
@test(sys2.system_data[:dft_energy] == 10)
@test(sys2.system_data[:Momentum] == 11)
@test(sys2.system_data[:Force] == 12)
@test(sys2.system_data[:Stress] == [13,14])
@test(sys2.system_data[:conv_vec] == [0.10, 0.11, 0.12])
@test(sys2.system_data[:conv_val] == 0.13)
#Test without velocities
atom_data = Dict(:positions => [[1,2,3],[2,3,4]].*10^(-12)*u"m", :atomic_numbers => [25, 25], :atomic_symbols => [:Mn, :Mn])
sys1 = Atoms(NamedTuple(atom_data), NamedTuple(system_data))
ExtXYZ.save(outfile, sys1)
sys2 = ExtXYZ.load(outfile)
@test(ismissing(velocity(sys2)))
@test(ismissing(velocity(sys2[1])))
@test(ismissing(velocity(sys2, 1)))
end

@testset "AtomsBase missing cell" begin
fname = tempname()
try
# We do this twice, first with pbc = "F F F" and no cell - should work and give a bounding box
# then again with a pbc = "T T T" but with cell missing - should raise an error
for pbc in ["F F F", "T T T"]

text = """13
Properties=species:S:1:pos:R:3:forces:R:3 energy=-66.79083251953125 pbc="$pbc"
C -5.13553286 0.00000000 0.00000000 0.00006186 -0.00000000 0.00000000
H -5.72485781 -0.91726500 0.00000000 -0.00001280 0.00000756 0.00000000
H -5.72485781 0.91726500 0.00000000 -0.00001280 -0.00000756 -0.00000000
C -3.82464290 0.00000000 0.00000000 -0.00004186 0.00000000 0.00000000
C -2.55226111 0.00000000 0.00000000 0.00003090 -0.00000000 -0.00000000
C -1.27494299 0.00000000 0.00000000 -0.00009426 0.00000000 -0.00000000
C 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000
C 1.27494299 0.00000000 0.00000000 0.00009426 0.00000000 0.00000000
C 2.55226111 0.00000000 0.00000000 -0.00003090 -0.00000000 0.00000000
C 3.82464290 0.00000000 0.00000000 0.00004186 0.00000000 -0.00000000
H 5.72485781 0.00000000 0.91726500 0.00001280 -0.00000000 -0.00000756
H 5.72485781 0.00000000 -0.91726500 0.00001280 0.00000000 0.00000756
C 5.13553286 0.00000000 0.00000000 -0.00006186 -0.00000000 -0.00000000
"""
open(fname, "w") do io
print(io, text)
end

if pbc == "F F F"
atoms = ExtXYZ.load(fname)
pos = position(atoms)
box = bounding_box(atoms)
frac_pos = inv(box) * hcat(pos...)
@test maximum(frac_pos) <= 0.5
@test minimum(frac_pos) >= -0.5
else
try
ExtXYZ.load(fname)
catch e
buf = IOBuffer()
showerror(buf, e)
message = String(take!(buf))
@test message == "No cell specified but pbc = Bool[1, 1, 1]. This is inconsistent."
end
end
end

finally
isfile(fname) && rm(fname)
end
end
end

try
ase_io = pyimport("ase.io")

@testset "ASE" begin
seq = read_frames(infile)
ase_seq = ase_io.read(infile * "@:")

for (frame, ase_atoms) in zip(seq, ase_seq)
@test frame["N_atoms"] ≈ length(ase_atoms)
@test frame["arrays"]["pos"] ≈ ase_atoms.positions'
@test frame["arrays"]["gap_force"] ≈ ase_atoms.arrays["gap_force"]'
@test frame["arrays"]["n_neighb"] ≈ ase_atoms.arrays["n_neighb"]
@test frame["cell"] ≈ ase_atoms.cell.array
end
end
catch e
if e isa PyError
println("ASE not installed, skipping ASE comparison tests")
else
throw(e)
end
end

finally
rm(infile, force=true)
rm(outfile, force=true)
end
end
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