Update to libxc 7 (#37)

Author: mfherbst

.github/workflows/ci.yaml

@@ -18,7 +18,7 @@ jobs:
     strategy:
       fail-fast: false
       matrix:
-        version: ['1.8']
+        version: ['1.10']
         os:
           - ubuntu-latest
           - macOS-latest

.gitlab-ci.yml

@@ -1,29 +1,27 @@
-authors = ["Jason Eu <morty.yu@yahoo.com>", "Michael F. Herbst <info@michael-herbst.com>"]
 name = "Libxc"
 uuid = "66e17ffc-8502-11e9-23b5-c9248d0eb96d"
-version = "0.3.18"
-
-[compat]
-CUDA = "5"
-Libxc_GPU_jll = "6"
-Libxc_jll = "6"
-Requires = "1"
-julia = "1.8"
+authors = ["Jason Eu <morty.yu@yahoo.com>", "Michael F. Herbst <info@michael-herbst.com>"]
+version = "0.3.19"
 
 [deps]
 Libxc_GPU_jll = "25af9330-9b41-55d4-a324-1a83c0a0a1ac"
 Libxc_jll = "a56a6d9d-ad03-58af-ab61-878bf78270d6"
-Requires = "ae029012-a4dd-5104-9daa-d747884805df"
+
+[weakdeps]
+CUDA = "052768ef-5323-5732-b1bb-66c8b64840ba"
+
+[extensions]
+LibxcCudaExt = "CUDA"
+
+[compat]
+CUDA = "5"
+Libxc_GPU_jll = "7"
+Libxc_jll = "7"
+julia = "1.10"
 
 [extras]
 CUDA = "052768ef-5323-5732-b1bb-66c8b64840ba"
 Test = "8dfed614-e22c-5e08-85e1-65c5234f0b40"
 
 [targets]
 test = ["Test", "CUDA"]
-
-[weakdeps]
-CUDA = "052768ef-5323-5732-b1bb-66c8b64840ba"
-
-[extensions]
-LibxcCudaExt = "CUDA"

Project.toml

@@ -1,14 +1,11 @@
 # Libxc.jl
 
-| **Build Status**                                                      |  **License**                     |
-|:--------------------------------------------------------------------- |:-------------------------------- |
-| ![][ci-img] [![][cigpu-img]][cigpu-url] [![][ccov-img]][ccov-url]  | [![][license-img]][license-url]  |
+| **Build Status**                       |  **License**                     |
+|:-------------------------------------- |:-------------------------------- |
+| ![][ci-img] [![][ccov-img]][ccov-url]  | [![][license-img]][license-url]  |
 
 [ci-img]: https://github.com/JuliaMolSim/Libxc.jl/workflows/CI/badge.svg
 
-[cigpu-img]: https://git.uni-paderborn.de/herbstm/Libxc.jl/badges/master/pipeline.svg?key_text=GPU%20CI
-[cigpu-url]: https://git.uni-paderborn.de/herbstm/Libxc.jl/-/pipelines
-
 [ccov-img]: https://codecov.io/gh/JuliaMolSim/Libxc.jl/branch/master/graph/badge.svg?token=ZL7RUND4YE
 [ccov-url]: https://codecov.io/gh/JuliaMolSim/Libxc.jl
 
@@ -18,7 +15,7 @@
 This package provides Julia bindings to the
 [libxc](https://libxc.gitlab.io/) library
 for common exchange-correlation functionals in density-functional theory.
-At least **Julia 1.8** is required.
+At least **Julia 1.10** is required.
 
 ## Usage
 Install the library from Julia as usual:
@@ -50,12 +47,7 @@ result = evaluate(gga_x, rho=rho, sigma=sigma, derivative=0)
 ## GPU support
 Recently GPU support has been added. Whenever `evaluate` is called
 with `CuArray`s, the computation will automatically be done with the CUDA
-version of libxc. Currently only CUDA 11 is supported,
-so you need to enforce using CUDA 11 explicitly:
-```julia
-using CUDA
-CUDA.set_runtime_version!(v"11.8")
-```
+version of libxc.
 
 ## Status
 Full support for evaluating LDA, GGA and meta-GGA functionals

README.md

@@ -1,24 +1,7 @@
 module LibxcCudaExt
 import Libxc_GPU_jll
-
-# Extension module compatibility
-if isdefined(Base, :get_extension)
-    using Libxc: Libxc, xc_func_type, Functional
-    using CUDA
-else
-    using ..Libxc: Libxc, xc_func_type, Functional
-    using ..CUDA
-end
-
-function __init__()
-    if CUDA.functional()
-        if !Libxc_GPU_jll.is_available() && CUDA.runtime_version() ≥ v"12"
-            @warn("Libxc_GPU_jll currently not available for CUDA 12. " *
-                  "Please use CUDA 11 for GPU support " *
-                  """(i.e. `CUDA.set_runtime_version!(v"11.8")`)""")
-        end
-    end
-end
+using Libxc: Libxc, xc_func_type, Functional
+using CUDA
 
 if Libxc_GPU_jll.is_available()
 const libxc_gpu  = Libxc_GPU_jll.libxc
@@ -164,7 +147,6 @@ function Libxc.evaluate!(func::Functional, ::Union{Val{:mgga},Val{:hyb_mgga}}, r
                    v4lapltau3::OptCuArray=CU_NULL,
                    v4tau4::OptCuArray=CU_NULL)
     np = Int(length(rho) / func.spin_dimensions.rho)
-    @warn "meta-GGAs on GPU seem to be broken at least with Libxc 6.1.0"
 
     pointer = allocate_gpufunctional(func)
     @ccall libxc_gpu.xc_mgga(

ext/LibxcCudaExt.jl

@@ -101,6 +101,9 @@ is_global_hybrid(func::Functional) = is_hybrid(func) && !is_range_separated(func
 """Does the function need the laplacian of the density"""
 needs_laplacian(func::Functional) = :needs_laplacian in func.flags
 
+"""Does the function need the kinetic energy density"""
+needs_tau(func::Functional) = :needs_tau in func.flags
+
 
 # Supported properties:
 #     - density_threshold  Density threshold below which functional will not be evaluated
@@ -214,6 +217,8 @@ const FLAGMAP = Dict(
     XC_FLAGS_STABLE          => :stable,
     XC_FLAGS_DEVELOPMENT     => :development,
     XC_FLAGS_NEEDS_LAPLACIAN => :needs_laplacian,
+    XC_FLAGS_NEEDS_TAU       => :needs_tau,
+    XC_FLAGS_ENFORCE_FHC     => :enforce_fhc,
 )
 
 

src/Functional.jl

@@ -1,7 +1,6 @@
 module Libxc
 using Libxc_jll: libxc
 import Libxc_GPU_jll
-using Requires  # Only needed in Julia < 1.9
 
 include("gen/common.jl")
 include("gen/api.jl")
@@ -31,15 +30,6 @@ end
 export available_functionals
 export Functional, evaluate, evaluate!, supported_derivatives
 export is_lda, is_gga, is_mgga, is_hybrid, is_vv10, is_range_separated, is_global_hybrid
-export needs_laplacian
-
-# Requires-based dependency management for Julia < 1.9
-if !isdefined(Base, :get_extension)
-    function __init__()
-        @require CUDA="052768ef-5323-5732-b1bb-66c8b64840ba" begin
-            include("../ext/LibxcCudaExt.jl")
-        end
-    end
-end
+export needs_laplacian, needs_tau
 
 end  # module

src/Libxc.jl

@@ -1,7 +1,3 @@
-# Julia wrapper for header: xc.h
-# Automatically generated using Clang.jl
-
-
 function xc_reference()
     ccall((:xc_reference, libxc), Ptr{Cchar}, ())
 end
@@ -146,14 +142,30 @@ function xc_func_set_tau_threshold(p, t_tau)
     ccall((:xc_func_set_tau_threshold, libxc), Cvoid, (Ptr{xc_func_type}, Cdouble), p, t_tau)
 end
 
+function xc_func_set_fhc_enforcement(p, on)
+    ccall((:xc_func_set_fhc_enforcement, libxc), Cvoid, (Ptr{xc_func_type}, Cint), p, on)
+end
+
 function xc_func_set_ext_params(p, ext_params)
     ccall((:xc_func_set_ext_params, libxc), Cvoid, (Ptr{xc_func_type}, Ptr{Cdouble}), p, ext_params)
 end
 
+function xc_func_get_ext_params(p, ext_params)
+    ccall((:xc_func_get_ext_params, libxc), Cvoid, (Ptr{xc_func_type}, Ptr{Cdouble}), 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}, Ptr{Cchar}, Cdouble), p, name, par)
 end
 
+function xc_func_get_ext_params_name(p, name)
+    ccall((:xc_func_get_ext_params_name, libxc), Cdouble, (Ptr{xc_func_type}, Ptr{Cchar}), p, name)
+end
+
+function xc_func_get_ext_params_value(p, number)
+    ccall((:xc_func_get_ext_params_value, libxc), Cdouble, (Ptr{xc_func_type}, Cint), p, number)
+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
@@ -162,6 +174,10 @@ 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_mgga_new(func, order, np, rho, sigma, lapl, tau, out)
+    ccall((:xc_mgga_new, libxc), Cvoid, (Ptr{xc_func_type}, Cint, Csize_t, Ptr{Cdouble}, Ptr{Cdouble}, Ptr{Cdouble}, Ptr{Cdouble}, Ptr{xc_mgga_out_params}), func, order, np, rho, sigma, lapl, tau, out)
+end
+
 function xc_lda(p, np, rho, zk, vrho, v2rho2, v3rho3, v4rho4)
     ccall((:xc_lda, libxc), Cvoid, (Ptr{xc_func_type}, Csize_t, Ptr{Cdouble}, Ptr{Cdouble}, Ptr{Cdouble}, Ptr{Cdouble}, Ptr{Cdouble}, Ptr{Cdouble}), p, np, rho, zk, vrho, v2rho2, v3rho3, v4rho4)
 end