nwchem: use prebuilt libxc

This commit is contained in:
Phillip Seeber
2025-11-11 09:24:06 +01:00
parent f1119e6b6a
commit e918dff0e8

View File

@@ -13,6 +13,7 @@
blas,
lapack,
scalapack,
libxc,
python3,
tcsh,
automake,
@@ -38,12 +39,6 @@ let
hash = "sha256-2Xz5dY9hqoH9hUJUSPv0pujOB8EukjZzmDGjrzKID1k=";
};
versionLibxc = "6.1.0";
libxcSrc = fetchurl {
url = "https://gitlab.com/libxc/libxc/-/archive/${versionLibxc}/libxc-${versionLibxc}.tar.gz";
hash = "sha256-9ZN0X6R+v7ndxGeqr9wvoSdfDXJQxpLOl2E4mpDdjq8=";
};
plumedSrc = fetchFromGitHub {
owner = "edoapra";
repo = "plumed2";
@@ -83,6 +78,7 @@ stdenv.mkDerivation rec {
blas
lapack
scalapack
libxc
python3
];
propagatedBuildInputs = [ mpi ];
@@ -99,7 +95,6 @@ stdenv.mkDerivation rec {
# Provide tarball in expected location
ln -s ${dftd3Src} source/src/nwpw/nwpwlib/nwpwxc/dftd3.tgz
ln -s ${libxcSrc} source/src/libext/libxc/libxc-${versionLibxc}.tar.gz
'';
postPatch = ''
@@ -145,6 +140,10 @@ stdenv.mkDerivation rec {
export SCALAPACK="-L${scalapack}/lib -lscalapack"
export SCALAPACK_SIZE="4"
export LIBXC_INCLUDE="${lib.getDev libxc}/include"
export LIBXC_MODDIR="${lib.getDev libxc}/include"
export LIBXC_LIB="${lib.getLib libxc}/lib"
# extra TCE related options
export MRCC_METHODS="y"
export EACCSD="y"