Unverified Commit 0fea9287 authored by markuskowa's avatar markuskowa Committed by GitHub
Browse files

Merge pull request #221301 from sheepforce/plumed 

plumed: init at 2.8.2
parents b95de8d7 09b52c63

pkgs/applications/science/chemistry/cp2k/default.nix

+9 −3
Original line number Diff line number Diff line 
{ 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

  '';

pkgs/development/libraries/science/chemistry/plumed/default.nix

0 → 100644
+34 −0
Original line number Diff line number Diff line 
{ stdenv

, lib

, fetchFromGitHub

, blas

}:



assert !blas.isILP64;



stdenv.mkDerivation rec {

  pname = "plumed";

  version = "2.8.2";



  src = fetchFromGitHub {

    owner = "plumed";

    repo = "plumed2";

    rev = "v${version}";

    hash = "sha256-ugYhJq8KFjT8rkAOX/yZ9IlEklXCwRxKH49REd2QN9E=";

  };



  postPatch = ''

    patchShebangs .

  '';



  buildInputs = [ blas ];



  enableParallelBuilding = true;



  meta = with lib; {

    description = "Molecular metadynamics library";

    homepage = "https://github.com/plumed/plumed2";

    license = licenses.lgpl3Only;

    maintainers = [ maintainers.sheepforce ];

  };

}

pkgs/top-level/all-packages.nix

+2 −0
Original line number Diff line number Diff line
@@ -24228,6 +24228,8 @@ with pkgs; 
    mail = callPackage ../development/libraries/gsignond/plugins/mail.nix { };

  };













  plumed = callPackage ../development/libraries/science/chemistry/plumed { };



























  ### DEVELOPMENT / LIBRARIES / AGDA





























  agdaPackages = callPackage ./agda-packages.nix {