Merge pull request #5 from carstenbauer/cb/libcint_jll

Use libcint_jll instead of deps/build.jl solution (#3)

Project.toml

@@ -8,9 +8,11 @@ Formatting = "59287772-0a20-5a39-b81b-1366585eb4c0"
 HDF5 = "f67ccb44-e63f-5c2f-98bd-6dc0ccc4ba2f"
 Molecules = "5de6a177-b489-40a9-b2f4-524242b9b679"
 Test = "8dfed614-e22c-5e08-85e1-65c5234f0b40"
+libcint_jll = "574b78ca-bebd-517c-801d-4735c93a9686"
 
 [compat]
 Formatting = "^0.4"
-Molecules = "^0.1.1"
 HDF5 = "^0.15.6"
+libcint_jll = "5"
+Molecules = "^0.1.1"
 julia = "^1.5"

deps/build.jl

@@ -1,45 +1,3 @@
-# Fetch Libcint
-
-try
- @info "Fetching libcint library"
- if Sys.ARCH == :x86_64
- run(`git clone https://github.com/sunqm/qcint.git`)
- mv("qcint", "libcint")
- else
- run(`git clone https://github.com/sunqm/libcint.git`)
- end
- mkdir(joinpath(@__DIR__, "libcint/build"))
- cd(joinpath(@__DIR__, "libcint/build"))
-catch 
- @error("Failed to clone libcint")
- throw(SystemError)
-end
-
-try
- # Compile Libcint
- @info "Building Libcint"
-
- @info " => Running CMAKE..."
- run(`cmake ..`)
- @info " => Running MAKE..."
- run(`make`)
-catch
- rm(joinpath(@__DIR__, "libcint"), recursive=true, force=true)
- @error("Libcint compilation failed!!")
- throw(SystemError)
-end
-
-# Fetch binary 
-@info " => Cleaning up..."
-if Sys.islinux()
- run(`cp libcint.so ../../`)
-elseif Sys.isapple()
- run(`cp libcint.dylib ../../`)
-else
- @error "Could not resolve OS"
-end
-
-# Untar basis set library and Clean up
+# Untar basis set library
 cd(@__DIR__)
-run(`tar -zxf lib.gz`)
-rm(joinpath(@__DIR__, "libcint"), recursive=true, force=true)
+run(`tar -zxf lib.gz`)

src/Libcint.jl

@@ -9,7 +9,8 @@ module Libcint
 export cint1e_kin_sph!, cint1e_nuc_sph!, cint1e_ovlp_sph!, cint2c2e_sph!, cint2e_sph!, cint3c2e_sph!
 export cint1e_ipkin_sph!, cint1e_ipnuc_sph!, cint1e_ipovlp_sph!, cint2e_ip1_sph!, cint1e_r_sph!
 
-const LIBCINT = joinpath(@__DIR__, "../deps/libcint")
+using libcint_jll
+const LIBCINT = libcint
 
 function CINTcgtos_spheric(bas_id, bas)
  @ccall LIBCINT.CINTcgtos_spheric(bas_id::Cint, bas::Ptr{Cint})::Cint