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cp2k: enable plumed plugin

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cp2k: enable plumed plugin


cp2k: use mpicxx to figure out link lines
This commit is contained in:
Phillip Seeber 2023-03-16 14:30:15 +01:00
parent c20b4b62b3
commit 09b52c631a
1 changed files with 9 additions and 3 deletions
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12
pkgs/applications/science/chemistry/cp2k/default.nix
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@ -1,6 +1,6 @@
{ lib, stdenv, fetchFromGitHub, python3, gfortran, blas, lapack
, fftw, libint, libvori, libxc, mpi, gsl, scalapack, openssh, makeWrapper
, libxsmm, spglib, which, pkg-config
, libxsmm, spglib, which, pkg-config, plumed, zlib
, enableElpa ? false
, elpa
} :
@ -34,6 +34,8 @@ in stdenv.mkDerivation rec {
scalapack
blas
lapack
plumed
zlib
] ++ lib.optional enableElpa elpa;
propagatedBuildInputs = [ mpi ];
@ -64,7 +66,8 @@ in stdenv.mkDerivation rec {
AR = ar -r
DFLAGS = -D__FFTW3 -D__LIBXC -D__LIBINT -D__parallel -D__SCALAPACK \
-D__MPI_VERSION=3 -D__F2008 -D__LIBXSMM -D__SPGLIB \
-D__MAX_CONTR=4 -D__LIBVORI ${lib.optionalString enableElpa "-D__ELPA"}
-D__MAX_CONTR=4 -D__LIBVORI ${lib.optionalString enableElpa "-D__ELPA"} \
-D__PLUMED2
CFLAGS = -fopenmp
FCFLAGS = \$(DFLAGS) -O2 -ffree-form -ffree-line-length-none \
-ftree-vectorize -funroll-loops -msse2 \
@ -77,8 +80,11 @@ in stdenv.mkDerivation rec {
-lxcf03 -lxc -lxsmmf -lxsmm -lsymspg \
-lint2 -lstdc++ -lvori \
-lgomp -lpthread -lm \
-fopenmp ${lib.optionalString enableElpa "$(pkg-config --libs elpa)"}
-fopenmp ${lib.optionalString enableElpa "$(pkg-config --libs elpa)"} \
-lz -ldl -lstdc++ ${lib.optionalString (mpi.pname == "openmpi") "$(mpicxx --showme:link)"} \
-lplumed
LDFLAGS = \$(FCFLAGS) \$(LIBS)
include ${plumed}/lib/plumed/src/lib/Plumed.inc
EOF
'';