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Some fixes for bulk (#12)
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mfherbst authored Dec 5, 2024
1 parent 2c18c1b commit 6e46412
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Showing 2 changed files with 13 additions and 6 deletions.
12 changes: 11 additions & 1 deletion src/bulk.jl
Original file line number Diff line number Diff line change
Expand Up @@ -57,11 +57,21 @@ specify the kwargs `a` or `c` to determine the lattice constants.
"""
function bulk(sym::Symbol; T=Float64, cubic = false, pbc = (true,true,true),
a=nothing, c=nothing) # , x=nothing, y=nothing, z=nothing)
symm = Chemistry.symmetry(sym)
symm = try
Chemistry.symmetry(sym)
catch e
if e isa KeyError
throw(ArgumentError("No symmetry information known for element $sym"))
else
rethrow()
end
end
if symm in _simple_structures
X, C = _simple_bulk(sym, cubic; a=a)
elseif symm == :hcp
X, C = _bulk_hcp(sym; a=a, c=c) # cubic parameter is irrelevant for hcp
else
throw(ArgumentError("Currently bulk not immplemented for symmetry $symm"))
end
m = Chemistry.atomic_mass(sym)
Z = Chemistry.atomic_number(sym)
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7 changes: 2 additions & 5 deletions test/test_bulk.jl
Original file line number Diff line number Diff line change
Expand Up @@ -27,7 +27,6 @@ for D in test_systems
end
@test compare_system(sys_f, D["sys"])
end


##

Expand Down Expand Up @@ -56,7 +55,5 @@ deleteat!(sys4, 1:5)
@test atomic_number.(pold[6:end]) == atomic_number(sys4, :)






@test_throws ArgumentError bulk(:Og) # Case where no bulk structure is known
@test_throws ArgumentError bulk(:B) # Tetragonal, which is currently not implemented

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