Automatically add cif2cell

.gitignore

@@ -5,3 +5,5 @@ user_defaults/*
 .DS_Store
 docs/build/
 docs/site/
+deps/bin/
+deps/lib/

REQUIRE

@@ -1,3 +1,4 @@
 julia 0.6
 RecipesBase
 GeometryTypes
+Conda

deps/build.jl

@@ -1,6 +1,33 @@
-try
+if !isdir(joinpath(@__DIR__,"../user_defaults"))
     mkdir(joinpath(@__DIR__,"../user_defaults"))
-    open(joinpath(@__DIR__,"../user_defaults/user_defaults.jl"),"w") do f
+    open(joinpath(@__DIR__,"../user_defaults/user_defaults.jl"), "w") do f
       write(f,"#Generated by DFControl.")
     end
 end
+
+using Conda
+using BinDeps
+
+
+# Conda.add("PyCifRW")
+tarpath = joinpath(@__DIR__, "cif2cell.tar.gz")
+tarpath2 = joinpath(@__DIR__, "pycifrw.tar.gz")
+download("https://10gbps-io.dl.sourceforge.net/project/cif2cell/cif2cell-1.2.10.tar.gz", tarpath)
+download("https://pypi.python.org/packages/f9/95/dd59d9c62c76f90110913d28910c81c563fb6db1e2c9fc668eac43c96a75/PyCifRW-4.1.1.tar.gz#md5=2435f47a1a7a935d43c8402d8f4339d5", tarpath2)
+run(unpack_cmd("cif2cell.tar.gz", @__DIR__, ".gz",".tar"))
+run(unpack_cmd("pycifrw.tar.gz", @__DIR__, ".gz",".tar"))
+pythonpath = joinpath(Conda.PYTHONDIR, "python2")
+cd(joinpath(@__DIR__, "cif2cell-1.2.10"))
+run(`$pythonpath setup.py install --prefix=$(@__DIR__)`)
+cd(joinpath(@__DIR__, "PyCifRW-4.1.1"))
+run(`$pythonpath setup.py install`)
+
+cp(joinpath(@__DIR__, "lib/python2.7/site-packages/elementdata.py"),joinpath(@__DIR__, "bin/elementdata.py"))
+cp(joinpath(@__DIR__, "lib/python2.7/site-packages/ESPInterfaces.py"),joinpath(@__DIR__, "bin/ESPInterfaces.py"))
+cp(joinpath(@__DIR__, "lib/python2.7/site-packages/spacegroupdata.py"),joinpath(@__DIR__, "bin/spacegroupdata.py"))
+cp(joinpath(@__DIR__, "lib/python2.7/site-packages/uctools.py"),joinpath(@__DIR__, "bin/uctools.py"))
+cp(joinpath(@__DIR__, "lib/python2.7/site-packages/utils.py"),joinpath(@__DIR__, "bin/utils.py"))
+rm(tarpath)
+rm(tarpath2)
+rm(joinpath(@__DIR__,"PyCifRW-4.1.1"),recursive=true)
+rm(joinpath(@__DIR__,"cif2cell-1.2.10"),recursive=true)

src/DFControl.jl

@@ -145,4 +145,5 @@ module DFControl
     export dfprintln
     const UNDO_JOBS = DFJob[]
 
+    const cif2cellpath = joinpath(@__DIR__, "../deps/bin/cif2cell")
 end

src/structure.jl

@@ -70,11 +70,7 @@ function cif2structure(cif_file::String; structure_name="NoName")
     tmpdir = tempdir()
     tmpfile = joinpath(tmpdir, "tmp.in")
     @assert splitext(cif_file)[2] == ".cif" error("Please specify a valid cif input file")
-    try
-        run(`cif2cell $cif_file -p quantum-espresso -o $tmpfile`)
-    catch
-        error("Please install cif2cell to use this feature (https://sourceforge.net/projects/cif2cell/)")
-    end
+    run(`$cif2cellpath $cif_file -p quantum-espresso -o $tmpfile`)
 
     bla, structure = read_qe_input(tmpfile, structure_name = structure_name)
     rm(tmpfile)