remove bit-rotted references/loading of code to parse ISOTROPY; no lo…

…nger needed in Crystalline, only for test suite

Project.toml

@@ -1,7 +1,7 @@
 name = "Crystalline"
 uuid = "ae5e2be0-a263-11e9-351e-f94dad1eb351"
 authors = ["Thomas Christensen <[email protected]>"]
-version = "0.4.3"
+version = "0.4.4"
 
 [deps]
 Combinatorics = "861a8166-3701-5b0c-9a16-15d98fcdc6aa"

build/parse_isotropy_ir.jl → build/ParseIsotropy.jl

@@ -1,3 +1,10 @@
+module ParseIsotropy
+
+using Crystalline
+using Crystalline: AbstractIrrep
+
+export parselittlegroupirreps
+
 # --- Magic numbers ---
 const BYTES_PER_KCHAR = 3
 const BYTES_PER_KVEC  = 16*BYTES_PER_KCHAR;
@@ -48,7 +55,7 @@ function parseisoir(::Type{T}) where T<:Union{Float64,ComplexF64}
         skip(io, 2)
         sglabel = filter(!isequal(' '), readuntil(io, "\""))
         skip(io, 2)
-        irlabel = roman2greek(filter(!isequal(' '), readuntil(io, "\"")))
+        irlabel = Crystalline.roman2greek(filter(!isequal(' '), readuntil(io, "\"")))
         # read irdim, irreality, knum, pmknum, opnum (rest of line; split at spaces)
         #       irdim  : dimension of IR
         #       irreality : reality of IR (see Sec. 5 of Acta Cryst. (2013). A69, 388)
@@ -427,4 +434,7 @@ function add_special_representation_domain_lgirs(lgirsd::Dict{String, <:Abstract
     # what is the method for adding in these missing k-vectors?
             
 end
-=#
+=#
+
+
+end # module

build/write_littlegroup_irreps.jl

@@ -118,6 +118,8 @@ foreach(jldfile -> close(jldfile), values(Crystalline.LGIRREPS_JLDFILES))
 foreach(jldfile -> close(jldfile), values(Crystalline.LGS_JLDFILES))
 
 # 3D (from ISOTROPY)
+include("build/ParseIsotropy.jl") # load the ParseIsotropy module which 
+using Main.ParseIsotropy              # exports `parselittlegroupirreps`
 __write_littlegroupirreps(parselittlegroupirreps())
 
 # 2D (from point group matching)

data/ISOTROPY/README.md

@@ -4,12 +4,12 @@ These file `CIR_data.txt` and `PIR_data.txt` are sourced from the
 and contain data needed to generate *space group* irreps.
 In ISOTROPY, the data files are extracted in Fortran using associated files
 `CIR_data.f` and `PIR_data.f` (which we do not include here).
-We extract the data files using Julia instead (see `build/parse_isotropy.jl`).
+We extract the data files using Julia instead (see `build/ParseIsotropy.jl`).
 
 Two datasets are included in ISOTROPY, one for "ordinary" irreps (`CIR_data.txt`)
 and one for "physically real" irreps/coreps in a real form (`PIR_data.txt`).
 In practice, we only use the `CIR_data.txt` dataset in Crystalline.
-(The `PIR_data.txt` dataset can be used via `build/parse_isotropy.jl` to obtain
+(The `PIR_data.txt` dataset can be used via `build/ParseIsotropy.jl` to obtain
 physically real _space group_ (i.e. not little group) irreps, however.)
 
 ## References

src/Crystalline.jl

@@ -101,10 +101,6 @@ export crystal, crystalsystem,
 include("irreps_reality.jl")
 export calc_reality, realify
 
-include("../build/parse_isotropy_ir.jl")
-export parseisoir, parselittlegroupirreps, 
-       littlegroupirrep
-
 # Large parts of the functionality in special_representation_domain_kpoints.jl should not be
 # in the core module, but belongs in a build file or similar. For now, the main goal of the
 # file hasn't been achieved and the other methods are non-essential. So, we skip it.

test/parsed_vs_loaded_littlegroup_irreps.jl

@@ -1,7 +1,9 @@
 using Crystalline, Test
 
 if !isdefined(Main, :LGIRS′)
-    LGIRS′ = parselittlegroupirreps() # parsed directly from ISOTROPY's files
+    include(joinpath(@__DIR__, "../build/ParseIsotropy.jl"))
+    using .ParseIsotropy
+    LGIRS′ = parselittlegroupirreps() # parsed explicitly from ISOTROPY's data (see ParseIsotropy)
 end
 if !isdefined(Main, :LGIRS)
     LGIRS  = get_lgirreps.(1:MAX_SGNUM[3], Val(3)) # loaded from our saved .jld2 files

test/transform_sgops.jl

@@ -1,7 +1,9 @@
 using Crystalline, Test, PrettyTables
 
 debug = false
-#LGIRS = parselittlegroupirreps()
+if !isdefined(Main, :LGIRS)
+    LGIRS  = get_lgirreps.(1:MAX_SGNUM[3], Val(3)) # loaded from our saved .jld2 files
+end
 @testset "Order of space group, Bilbao vs. ISOTROPY, in primitivized basis" begin
     for sgnum = 1:230
         cntr = centering(sgnum, 3)