129 lines
3.1 KiB
Nix
129 lines
3.1 KiB
Nix
{ buildPythonPackage
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, lib
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, fetchFromGitLab
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, writeTextFile
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, fetchurl
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, blas
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, lapack
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, mpi
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, scalapack
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, libxc
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, libvdwxc
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, which
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, ase
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, numpy
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, scipy
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, pyyaml
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, inetutils
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}:
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assert lib.asserts.assertMsg (!blas.isILP64)
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"A 32 bit integer implementation of BLAS is required.";
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assert lib.asserts.assertMsg (!lapack.isILP64)
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"A 32 bit integer implementation of LAPACK is required.";
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let
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gpawConfig = writeTextFile {
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name = "siteconfig.py";
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text = ''
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# Compiler
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compiler = 'gcc'
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mpicompiler = '${lib.getDev mpi}/bin/mpicc'
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mpilinker = '${lib.getDev mpi}/bin/mpicc'
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# BLAS
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libraries += ['blas']
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library_dirs += ['${blas}/lib']
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# FFTW
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fftw = True
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if fftw:
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libraries += ['fftw3']
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scalapack = True
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if scalapack:
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libraries += ['scalapack']
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# LibXC
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libxc = True
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if libxc:
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xc = '${libxc}/'
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include_dirs += [xc + 'include']
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library_dirs += [xc + 'lib/']
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extra_link_args += ['-Wl,-rpath={xc}/lib'.format(xc=xc)]
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if 'xc' not in libraries:
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libraries.append('xc')
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# LibVDWXC
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libvdwxc = True
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if libvdwxc:
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vdwxc = '${libvdwxc}/'
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extra_link_args += ['-Wl,-rpath=%s/lib' % vdwxc]
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library_dirs += ['%s/lib' % vdwxc]
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include_dirs += ['%s/include' % vdwxc]
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libraries += ['vdwxc']
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'';
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};
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setupVersion = "0.9.20000";
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pawDataSets = fetchurl {
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url = "https://wiki.fysik.dtu.dk/gpaw-files/gpaw-setups-${setupVersion}.tar.gz";
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sha256 = "07yldxnn38gky39fxyv3rfzag9p4lb0xfpzn15wy2h9aw4mnhwbc";
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};
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in buildPythonPackage rec {
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pname = "gpaw";
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version = "24.1.0";
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format = "setuptools";
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src = fetchFromGitLab {
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owner = "gpaw";
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repo = pname;
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rev = version;
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hash = "sha256-8eX50F124R46dGN2rJS/dDvPeDmEm7XpVyTiOAjMKyI=";
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};
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# `inetutils` is required because importing `gpaw`, as part of
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# pythonImportsCheck, tries to execute its binary, which in turn tries to
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# execute `rsh` as a side-effect.
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nativeBuildInputs = [ which inetutils ];
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buildInputs = [ blas scalapack libxc libvdwxc ];
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propagatedBuildInputs = [ ase scipy numpy mpi pyyaml ];
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patches = [ ./SetupPath.patch ];
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postPatch = ''
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substituteInPlace gpaw/__init__.py \
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--subst-var-by gpawSetupPath "$out/share/gpaw/gpaw-setups-${setupVersion}"
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'';
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preConfigure = ''
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unset CC
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cp ${gpawConfig} siteconfig.py
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'';
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postInstall = ''
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currDir=$(pwd)
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mkdir -p $out/share/gpaw && cd $out/share/gpaw
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cp ${pawDataSets} gpaw-setups.tar.gz
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tar -xvf $out/share/gpaw/gpaw-setups.tar.gz
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rm gpaw-setups.tar.gz
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cd $currDir
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'';
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doCheck = false; # Requires MPI runtime to work in the sandbox
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pythonImportsCheck = [ "gpaw" ];
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passthru = { inherit mpi; };
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meta = with lib; {
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description = "Density functional theory and beyond within the projector-augmented wave method";
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homepage = "https://wiki.fysik.dtu.dk/gpaw/index.html";
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license = licenses.gpl3Only;
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platforms = platforms.unix;
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maintainers = [ maintainers.sheepforce ];
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};
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}
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