Merge pull request #279858 from sheepforce/cp2k-update

cp2k: 2023.2 -> 2024.1
This commit is contained in:
markuskowa 2024-01-09 21:10:33 +01:00 committed by GitHub
commit cded2b2ae5
No known key found for this signature in database
GPG key ID: 4AEE18F83AFDEB23

View file

@ -54,13 +54,13 @@ let
in
stdenv.mkDerivation rec {
pname = "cp2k";
version = "2023.2";
version = "2024.1";
src = fetchFromGitHub {
owner = "cp2k";
repo = "cp2k";
rev = "v${version}";
hash = "sha256-1TJorIjajWFO7i9vqSBDTAIukBdyvxbr5dargt4QB8M=";
hash = "sha256-6PB6wjdTOa55dXV7QIsjxI77hhc95WFEjNePfupBUJQ=";
fetchSubmodules = true;
};
@ -157,6 +157,7 @@ stdenv.mkDerivation rec {
-I${lib.getDev libint}/include ${lib.optionalString enableElpa "$(pkg-config --variable=fcflags elpa)"} \
-I${lib.getDev sirius}/include/sirius \
-I${lib.getDev libxc}/include -I${lib.getDev libxsmm}/include \
-I${lib.getDev hdf5-fortran}/include \
-fallow-argument-mismatch
LIBS = -lfftw3 -lfftw3_threads \
-lscalapack -lblas -llapack \