Merge pull request #235853 from doronbehar/pkg/lammps

lammps: stable_29Oct2020 -> 23Jun2022_update4

pkgs/applications/science/molecular-dynamics/lammps/default.nix

@@ -1,53 +1,80 @@
-{ lib, stdenv, fetchFromGitHub
-, libpng, gzip, fftw, blas, lapack
+{ lib
+, stdenv
+, fetchFromGitHub
+, libpng
+, gzip
+, fftw
+, blas
+, lapack
 , withMPI ? false
 , mpi
+, cmake
+# Available list of packages can be found near here:
+# https://github.com/lammps/lammps/blob/develop/cmake/CMakeLists.txt#L222
+, packages ? {
+  ASPHERE = true;
+  BODY = true;
+  CLASS2 = true;
+  COLLOID = true;
+  COMPRESS = true;
+  CORESHELL = true;
+  DIPOLE = true;
+  GRANULAR = true;
+  KSPACE = true;
+  MANYBODY = true;
+  MC = true;
+  MISC = true;
+  MOLECULE = true;
+  OPT = true;
+  PERI = true;
+  QEQ = true;
+  REPLICA = true;
+  RIGID = true;
+  SHOCK = true;
+  ML-SNAP = true;
+  SRD = true;
+  REAXFF = true;
+}
 }:
-let packages = [
-     "asphere" "body" "class2" "colloid" "compress" "coreshell"
-     "dipole" "granular" "kspace" "manybody" "mc" "misc" "molecule"
-     "opt" "peri" "qeq" "replica" "rigid" "shock" "snap" "srd" "user-reaxc"
-    ];
-    lammps_includes = "-DLAMMPS_EXCEPTIONS -DLAMMPS_GZIP -DLAMMPS_MEMALIGN=64";
-in
+
 stdenv.mkDerivation rec {
   # LAMMPS has weird versioning converted to ISO 8601 format
-  version = "stable_29Oct2020";
+  version = "23Jun2022_update4";
   pname = "lammps";
 
   src = fetchFromGitHub {
     owner = "lammps";
     repo = "lammps";
-    rev = version;
-    sha256 = "1rmi9r5wj2z49wg43xyhqn9sm37n95cyli3g7vrqk3ww35mmh21q";
+    rev = "stable_${version}";
+    hash = "sha256-zGztc+iUFNIa0KKtfpAhwitInvMmXeTHp1XsOLibfzM=";
   };
+  preConfigure = ''
+    cd cmake
+  '';
+  nativeBuildInputs = [
+    cmake
+  ];
 
   passthru = {
     inherit mpi;
     inherit packages;
   };
+  cmakeFlags = [
+  ] ++ (builtins.map (p: "-DPKG_${p}=ON") (builtins.attrNames (lib.filterAttrs (n: v: v) packages)));
 
-  buildInputs = [ fftw libpng blas lapack gzip ]
-    ++ (lib.optionals withMPI [ mpi ]);
+  buildInputs = [
+    fftw
+    libpng
+    blas
+    lapack
+    gzip
+  ] ++ lib.optionals withMPI [
+    mpi
+  ];
 
-  configurePhase = ''
-    cd src
-    for pack in ${lib.concatStringsSep " " packages}; do make "yes-$pack" SHELL=$SHELL; done
-  '';
-
-  # Must do manual build due to LAMMPS requiring a separate build for
-  # the libraries and executable. Also non-typical make script
-  buildPhase = ''
-    make mode=exe ${if withMPI then "mpi" else "serial"} SHELL=$SHELL LMP_INC="${lammps_includes}" FFT_PATH=-DFFT_FFTW3 FFT_LIB=-lfftw3 JPG_LIB=-lpng
-    make mode=shlib ${if withMPI then "mpi" else "serial"} SHELL=$SHELL LMP_INC="${lammps_includes}" FFT_PATH=-DFFT_FFTW3 FFT_LIB=-lfftw3 JPG_LIB=-lpng
-  '';
-
-  installPhase = ''
-    mkdir -p $out/bin $out/include $out/lib
-
-    cp -v lmp_* $out/bin/
-    cp -v *.h $out/include/
-    cp -v liblammps* $out/lib/
+  # For backwards compatibility
+  postInstall = ''
+    ln -s $out/bin/lmp $out/bin/lmp_serial
   '';
 
   meta = with lib; {
@@ -62,6 +89,10 @@ stdenv.mkDerivation rec {
     homepage = "https://lammps.sandia.gov";
     license = licenses.gpl2Plus;
     platforms = platforms.linux;
-    maintainers = [ maintainers.costrouc ];
+    # compiling lammps with 64 bit support blas and lapack might cause runtime
+    # segfaults. In anycase both blas and lapack should have the same #bits
+    # support.
+    broken = (blas.isILP64 && lapack.isILP64);
+    maintainers = [ maintainers.costrouc maintainers.doronbehar ];
   };
 }