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