diff options
-rw-r--r-- | pkgs/applications/science/chemistry/siesta/default.nix | 69 | ||||
-rw-r--r-- | pkgs/top-level/all-packages.nix | 6 |
2 files changed, 75 insertions, 0 deletions
diff --git a/pkgs/applications/science/chemistry/siesta/default.nix b/pkgs/applications/science/chemistry/siesta/default.nix new file mode 100644 index 000000000000..eb17a68b8aae --- /dev/null +++ b/pkgs/applications/science/chemistry/siesta/default.nix @@ -0,0 +1,69 @@ +{ stdenv, fetchurl +, gfortran, openblas +, mpi ? null, scalapack +}: + +stdenv.mkDerivation rec { + version = "4.1-b3"; + name = "siesta-${version}"; + + src = fetchurl { + url = "https://launchpad.net/siesta/4.1/4.1-b3/+download/siesta-4.1-b3.tar.gz"; + sha256 = "1450jsxj5aifa0b5fcg7mxxq242fvqnp4zxpgzgbkdp99vrp06gm"; + }; + + passthru = { + inherit mpi; + }; + + buildInputs = [ openblas gfortran ] + ++ (stdenv.lib.optionals (mpi != null) [ mpi scalapack ]); + + enableParallelBuilding = true; + + # Must do manualy becuase siesta does not do the regular + # ./configure; make; make install + configurePhase = '' + cd Obj + sh ../Src/obj_setup.sh + cp gfortran.make arch.make + ''; + + preBuild = if (mpi != null) then '' + makeFlagsArray=( + CC="mpicc" FC="mpifort" + FPPFLAGS="-DMPI" MPI_INTERFACE="libmpi_f90.a" MPI_INCLUDE="." + COMP_LIBS="" LIBS="-lopenblas -lscalapack" + ); + '' else '' + makeFlagsArray=( + COMP_LIBS="" LIBS="-lopenblas" + ); + ''; + + installPhase = '' + mkdir -p $out/bin + cp -a siesta $out/bin + ''; + + meta = with stdenv.lib; { + description = "A first-principles materials simulation code using DFT"; + longDescription = '' + SIESTA is both a method and its computer program + implementation, to perform efficient electronic structure + calculations and ab initio molecular dynamics simulations of + molecules and solids. SIESTA's efficiency stems from the use + of strictly localized basis sets and from the implementation + of linear-scaling algorithms which can be applied to suitable + systems. A very important feature of the code is that its + accuracy and cost can be tuned in a wide range, from quick + exploratory calculations to highly accurate simulations + matching the quality of other approaches, such as plane-wave + and all-electron methods. + ''; + homepage = https://www.quantum-espresso.org/; + license = licenses.gpl2; + platforms = [ "x86_64-linux" ]; + maintainers = [ maintainers.costrouc ]; + }; +} diff --git a/pkgs/top-level/all-packages.nix b/pkgs/top-level/all-packages.nix index af45c2ec462b..f0b42a17f8dd 100644 --- a/pkgs/top-level/all-packages.nix +++ b/pkgs/top-level/all-packages.nix @@ -20631,6 +20631,12 @@ with pkgs; mpi = openmpi; }; + siesta = callPackage ../applications/science/chemistry/siesta { }; + + siesta-mpi = callPackage ../applications/science/chemistry/siesta { + mpi = openmpi; + }; + ### SCIENCE/GEOMETRY drgeo = callPackage ../applications/science/geometry/drgeo { |