Update clang generators (#26)

.bumpversion.cfg

@@ -1,5 +1,5 @@
 [bumpversion]
-current_version = 0.3.11
+current_version = 0.3.12
 commit = True
 tag = False
 

Project.toml

@@ -1,7 +1,7 @@
 name = "Libxc"
 uuid = "66e17ffc-8502-11e9-23b5-c9248d0eb96d"
 authors = ["Jason Eu <[email protected]>", "Michael F. Herbst <[email protected]>"]
-version = "0.3.11"
+version = "0.3.12"
 
 [deps]
 Libxc_jll = "a56a6d9d-ad03-58af-ab61-878bf78270d6"

gen/generator.jl

@@ -0,0 +1,21 @@
+using Clang.Generators
+using Libxc_jll
+
+cd(@__DIR__)
+include_dir = normpath(Libxc_jll.artifact_dir, "include")
+options     = load_options(joinpath(@__DIR__, "generator.toml"))
+
+# add compiler flags, e.g. "-DXXXXXXXXX"
+args = get_default_args()
+push!(args, "-I$include_dir")
+
+headers = [joinpath(include_dir, header)
+           for header in ("xc.h", )]
+
+ctx = create_context(headers, args, options)
+build!(ctx);
+
+targetdir = joinpath(@__DIR__, "..", "src", "gen")
+for file in ("api.jl", "common.jl")
+    mv(file, joinpath(targetdir, file), force=true)
+end

gen/generator.toml

@@ -0,0 +1,7 @@
+[general]
+output_api_file_path    = "api.jl"
+output_common_file_path = "common.jl"
+output_file_path        = "Libxc.jl"
+library_name = "libxc"
+module_name  = "Libxc"
+jll_pkg_name = "Libxc_jll"

src/Functional.jl

@@ -234,6 +234,7 @@ function extract_references(info::Ptr{xc_func_info_type})
         ref_ptr = xc_func_info_get_references(info, iref)
         (reference=unsafe_string(xc_func_reference_get_ref(ref_ptr)),
          doi=unsafe_string(xc_func_reference_get_doi(ref_ptr)),
-         bibtex=unsafe_string(xc_func_reference_get_bibtex(ref_ptr)))
+         bibtex=unsafe_string(xc_func_reference_get_bibtex(ref_ptr)),
+         key=unsafe_string(xc_func_reference_get_key(ref_ptr)))
     end
 end

src/Libxc.jl

@@ -2,16 +2,12 @@ module Libxc
 using Libxc_jll
 const libxc = Libxc_jll.libxc
 
-include("gen/libxc_common.jl")
-include("gen/libxc.jl")
+include("gen/common.jl")
+include("gen/api.jl")
 include("Functional.jl")
 include("evaluate.jl")
 
-const libxc_version = begin
-    varray = zeros(Cint, 3)
-    xc_version(pointer(varray, 1), pointer(varray, 2), pointer(varray, 3))
-    VersionNumber(varray[1], varray[2], varray[3])
-end
+const libxc_version = VersionNumber(XC_VERSION)
 const libxc_doi = unsafe_string(Libxc.xc_reference_doi())
 
 """Return the list of available libxc functionals as strings"""

src/gen/README.md

@@ -1,3 +1,3 @@
 These files are automatically generated from the libxc C source
-using Clang.jl with the script Libxc.jl/scripts/generate_api.jl.
+using Clang.jl with the script Libxc.jl/gen/generate.jl.
 Do not update them manually.

src/gen/libxc.jl → src/gen/api.jl

@@ -3,31 +3,39 @@
 
 
 function xc_reference()
-    ccall((:xc_reference, libxc), Cstring, ())
+    ccall((:xc_reference, libxc), Ptr{Cchar}, ())
 end
 
 function xc_reference_doi()
-    ccall((:xc_reference_doi, libxc), Cstring, ())
+    ccall((:xc_reference_doi, libxc), Ptr{Cchar}, ())
+end
+
+function xc_reference_key()
+    ccall((:xc_reference_key, libxc), Ptr{Cchar}, ())
 end
 
 function xc_version(major, minor, micro)
     ccall((:xc_version, libxc), Cvoid, (Ptr{Cint}, Ptr{Cint}, Ptr{Cint}), major, minor, micro)
 end
 
 function xc_version_string()
-    ccall((:xc_version_string, libxc), Cstring, ())
+    ccall((:xc_version_string, libxc), Ptr{Cchar}, ())
 end
 
 function xc_func_reference_get_ref(reference)
-    ccall((:xc_func_reference_get_ref, libxc), Cstring, (Ptr{func_reference_type},), reference)
+    ccall((:xc_func_reference_get_ref, libxc), Ptr{Cchar}, (Ptr{func_reference_type},), reference)
 end
 
 function xc_func_reference_get_doi(reference)
-    ccall((:xc_func_reference_get_doi, libxc), Cstring, (Ptr{func_reference_type},), reference)
+    ccall((:xc_func_reference_get_doi, libxc), Ptr{Cchar}, (Ptr{func_reference_type},), reference)
 end
 
 function xc_func_reference_get_bibtex(reference)
-    ccall((:xc_func_reference_get_bibtex, libxc), Cstring, (Ptr{func_reference_type},), reference)
+    ccall((:xc_func_reference_get_bibtex, libxc), Ptr{Cchar}, (Ptr{func_reference_type},), reference)
+end
+
+function xc_func_reference_get_key(reference)
+    ccall((:xc_func_reference_get_key, libxc), Ptr{Cchar}, (Ptr{func_reference_type},), reference)
 end
 
 function xc_func_info_get_number(info)
@@ -39,7 +47,7 @@ function xc_func_info_get_kind(info)
 end
 
 function xc_func_info_get_name(info)
-    ccall((:xc_func_info_get_name, libxc), Cstring, (Ptr{xc_func_info_type},), info)
+    ccall((:xc_func_info_get_name, libxc), Ptr{Cchar}, (Ptr{xc_func_info_type},), info)
 end
 
 function xc_func_info_get_family(info)
@@ -59,23 +67,23 @@ function xc_func_info_get_n_ext_params(info)
 end
 
 function xc_func_info_get_ext_params_name(p, number)
-    ccall((:xc_func_info_get_ext_params_name, libxc), Cstring, (Ptr{xc_func_info_type}, Cint), p, number)
+    ccall((:xc_func_info_get_ext_params_name, libxc), Ptr{Cchar}, (Ptr{xc_func_info_type}, Cint), p, number)
 end
 
 function xc_func_info_get_ext_params_description(info, number)
-    ccall((:xc_func_info_get_ext_params_description, libxc), Cstring, (Ptr{xc_func_info_type}, Cint), info, number)
+    ccall((:xc_func_info_get_ext_params_description, libxc), Ptr{Cchar}, (Ptr{xc_func_info_type}, Cint), info, number)
 end
 
 function xc_func_info_get_ext_params_default_value(info, number)
     ccall((:xc_func_info_get_ext_params_default_value, libxc), Cdouble, (Ptr{xc_func_info_type}, Cint), info, number)
 end
 
 function xc_functional_get_number(name)
-    ccall((:xc_functional_get_number, libxc), Cint, (Cstring,), name)
+    ccall((:xc_functional_get_number, libxc), Cint, (Ptr{Cchar},), name)
 end
 
 function xc_functional_get_name(number)
-    ccall((:xc_functional_get_name, libxc), Cstring, (Cint,), number)
+    ccall((:xc_functional_get_name, libxc), Ptr{Cchar}, (Cint,), number)
 end
 
 function xc_family_from_id(id, family, number)
@@ -99,7 +107,7 @@ function xc_available_functional_numbers_by_name(list)
 end
 
 function xc_available_functional_names(list)
-    ccall((:xc_available_functional_names, libxc), Cvoid, (Ptr{Cstring},), list)
+    ccall((:xc_available_functional_names, libxc), Cvoid, (Ptr{Ptr{Cchar}},), list)
 end
 
 function xc_func_alloc()
@@ -143,7 +151,15 @@ function xc_func_set_ext_params(p, ext_params)
 end
 
 function xc_func_set_ext_params_name(p, name, par)
-    ccall((:xc_func_set_ext_params_name, libxc), Cvoid, (Ptr{xc_func_type}, Cstring, Cdouble), p, name, par)
+    ccall((:xc_func_set_ext_params_name, libxc), Cvoid, (Ptr{xc_func_type}, Ptr{Cchar}, Cdouble), p, name, par)
+end
+
+function xc_lda_new(p, order, np, rho, out)
+    ccall((:xc_lda_new, libxc), Cvoid, (Ptr{xc_func_type}, Cint, Csize_t, Ptr{Cdouble}, Ptr{xc_lda_out_params}), p, order, np, rho, out)
+end
+
+function xc_gga_new(p, order, np, rho, sigma, out)
+    ccall((:xc_gga_new, libxc), Cvoid, (Ptr{xc_func_type}, Cint, Csize_t, Ptr{Cdouble}, Ptr{Cdouble}, Ptr{xc_gga_out_params}), p, order, np, rho, sigma, out)
 end
 
 function xc_lda(p, np, rho, zk, vrho, v2rho2, v3rho3, v4rho4)
@@ -297,3 +313,16 @@ end
 function xc_nlc_coef(p, nlc_b, nlc_C)
     ccall((:xc_nlc_coef, libxc), Cvoid, (Ptr{xc_func_type}, Ptr{Cdouble}, Ptr{Cdouble}), p, nlc_b, nlc_C)
 end
+
+function xc_num_aux_funcs(p)
+    ccall((:xc_num_aux_funcs, libxc), Cint, (Ptr{xc_func_type},), p)
+end
+
+function xc_aux_func_ids(p, ids)
+    ccall((:xc_aux_func_ids, libxc), Cvoid, (Ptr{xc_func_type}, Ptr{Cint}), p, ids)
+end
+
+function xc_aux_func_weights(p, weights)
+    ccall((:xc_aux_func_weights, libxc), Cvoid, (Ptr{xc_func_type}, Ptr{Cdouble}), p, weights)
+end
+