nixpkgs/pkgs/applications/science/chemistry/octopus/default.nix

{ lib, stdenv, fetchFromGitLab, symlinkJoin, gfortran, perl, procps
, libyaml, libxc, fftw, blas, lapack, gsl, netcdf, arpack, autoreconfHook
, python3
}:

assert (!blas.isILP64) && (!lapack.isILP64);

stdenv.mkDerivation rec {
  pname = "octopus";
  version = "10.3";

  src = fetchFromGitLab {
    owner = "octopus-code";
    repo = "octopus";
    rev = version;
    sha256 = "1axr3j53mi30gm3f645ga5jkhxbc7rbx432w2k2lgg6g9dv3fcs4";
  };

  nativeBuildInputs = [ perl procps autoreconfHook ];
  buildInputs = [
    libyaml
    gfortran
    libxc
    blas
    lapack
    gsl
    fftw
    netcdf
    arpack
    (python3.withPackages (ps: [ ps.pyyaml ]))
  ];

  configureFlags = [
    "--with-yaml-prefix=${libyaml}"
    "--with-blas=-lblas"
    "--with-lapack=-llapack"
    "--with-fftw-prefix=${fftw.dev}"
    "--with-gsl-prefix=${gsl}"
    "--with-libxc-prefix=${libxc}"
  ];

  doCheck = false;
  checkTarget = "check-short";

  postPatch = ''
    patchShebangs ./
  '';

  postConfigure = ''
    patchShebangs testsuite/oct-run_testsuite.sh
  '';

  enableParallelBuilding = true;

  meta = with lib; {
    description = "Real-space time dependent density-functional theory code";
    homepage = "https://octopus-code.org";
    maintainers = with maintainers; [ markuskowa ];
    license = with licenses; [ gpl2Only asl20 lgpl3Plus bsd3 ];
    platforms = [ "x86_64-linux" ];
  };
}
treewide: with stdenv.lib; in meta -> with lib; Part of: https://github.com/NixOS/nixpkgs/issues/108938 meta = with stdenv.lib; is a widely used pattern. We want to slowly remove the `stdenv.lib` indirection and encourage people to use `lib` directly. Thus let’s start with the meta field. This used a rewriting script to mostly automatically replace all occurances of this pattern, and add the `lib` argument to the package header if it doesn’t exist yet. The script in its current form is available at https://cs.tvl.fyi/depot@2f807d7f141068d2d60676a89213eaa5353ca6e0/-/blob/users/Profpatsch/nixpkgs-rewriter/default.nix 2021-01-11 07:54:33 +00:00			`{ lib, stdenv, fetchFromGitLab, symlinkJoin, gfortran, perl, procps`
treewide: use blas and lapack This makes packages use lapack and blas, which can wrap different BLAS/LAPACK implementations. treewide: cleanup from blas/lapack changes A few issues in the original treewide: - can’t assume blas64 is a bool - unused commented code 2020-03-31 14:47:18 +00:00			`, libyaml, libxc, fftw, blas, lapack, gsl, netcdf, arpack, autoreconfHook`
octopus: 10.0 -> 10.3 2021-01-09 15:29:58 +00:00			`, python3`
octopus: init at 7.2 2018-01-21 01:24:24 +00:00			`}:`

blas,lapack: use isILP64 instead of is64bit This is a better name since we have multiple 64-bit things that could be referred to. LP64 : integer=32, long=64, pointer=64 ILP64 : integer=64, long=64, pointer=64 2020-04-20 20:50:55 +00:00			`assert (!blas.isILP64) && (!lapack.isILP64);`
treewide: use blas and lapack This makes packages use lapack and blas, which can wrap different BLAS/LAPACK implementations. treewide: cleanup from blas/lapack changes A few issues in the original treewide: - can’t assume blas64 is a bool - unused commented code 2020-03-31 14:47:18 +00:00
octopus: 9.0 -> 9.1 * switch to GitLab download * cleanup fftw dependence 2019-08-19 08:24:44 +00:00			`stdenv.mkDerivation rec {`
			`pname = "octopus";`
octopus: 10.0 -> 10.3 2021-01-09 15:29:58 +00:00			`version = "10.3";`
octopus: init at 7.2 2018-01-21 01:24:24 +00:00
octopus: 9.0 -> 9.1 * switch to GitLab download * cleanup fftw dependence 2019-08-19 08:24:44 +00:00			`src = fetchFromGitLab {`
			`owner = "octopus-code";`
			`repo = "octopus";`
			`rev = version;`
octopus: 10.0 -> 10.3 2021-01-09 15:29:58 +00:00			`sha256 = "1axr3j53mi30gm3f645ga5jkhxbc7rbx432w2k2lgg6g9dv3fcs4";`
octopus: init at 7.2 2018-01-21 01:24:24 +00:00			`};`

octopus: 9.0 -> 9.1 * switch to GitLab download * cleanup fftw dependence 2019-08-19 08:24:44 +00:00			`nativeBuildInputs = [ perl procps autoreconfHook ];`
octopus: 10.0 -> 10.3 2021-01-09 15:29:58 +00:00			`buildInputs = [`
			`libyaml`
			`gfortran`
			`libxc`
			`blas`
			`lapack`
			`gsl`
			`fftw`
			`netcdf`
			`arpack`
			`(python3.withPackages (ps: [ ps.pyyaml ]))`
			`];`
octopus: init at 7.2 2018-01-21 01:24:24 +00:00
treewide: Make more complicated configureFlags lists 2018-07-25 21:44:21 +00:00			`configureFlags = [`
			`"--with-yaml-prefix=${libyaml}"`
treewide: use blas and lapack This makes packages use lapack and blas, which can wrap different BLAS/LAPACK implementations. treewide: cleanup from blas/lapack changes A few issues in the original treewide: - can’t assume blas64 is a bool - unused commented code 2020-03-31 14:47:18 +00:00			`"--with-blas=-lblas"`
			`"--with-lapack=-llapack"`
octopus: 9.0 -> 9.1 * switch to GitLab download * cleanup fftw dependence 2019-08-19 08:24:44 +00:00			`"--with-fftw-prefix=${fftw.dev}"`
treewide: Make more complicated configureFlags lists 2018-07-25 21:44:21 +00:00			`"--with-gsl-prefix=${gsl}"`
			`"--with-libxc-prefix=${libxc}"`
			`];`
octopus: init at 7.2 2018-01-21 01:24:24 +00:00
			`doCheck = false;`
			`checkTarget = "check-short";`

			`postPatch = ''`
			`patchShebangs ./`
			`'';`

			`postConfigure = ''`
			`patchShebangs testsuite/oct-run_testsuite.sh`
			`'';`

octopus: 7.2 -> 8.1 (libxc 3.0.1 -> 4.2.3) (#43484) 2018-07-13 22:37:30 +00:00			`enableParallelBuilding = true;`

treewide: with stdenv.lib; in meta -> with lib; Part of: https://github.com/NixOS/nixpkgs/issues/108938 meta = with stdenv.lib; is a widely used pattern. We want to slowly remove the `stdenv.lib` indirection and encourage people to use `lib` directly. Thus let’s start with the meta field. This used a rewriting script to mostly automatically replace all occurances of this pattern, and add the `lib` argument to the package header if it doesn’t exist yet. The script in its current form is available at https://cs.tvl.fyi/depot@2f807d7f141068d2d60676a89213eaa5353ca6e0/-/blob/users/Profpatsch/nixpkgs-rewriter/default.nix 2021-01-11 07:54:33 +00:00			`meta = with lib; {`
octopus: init at 7.2 2018-01-21 01:24:24 +00:00			`description = "Real-space time dependent density-functional theory code";`
treewide: Per RFC45, remove all unquoted URLs 2020-04-01 01:11:51 +00:00			`homepage = "https://octopus-code.org";`
octopus: init at 7.2 2018-01-21 01:24:24 +00:00			`maintainers = with maintainers; [ markuskowa ];`
octopus: update licenses 2021-01-09 15:30:12 +00:00			`license = with licenses; [ gpl2Only asl20 lgpl3Plus bsd3 ];`
octopus: init at 7.2 2018-01-21 01:24:24 +00:00			`platforms = [ "x86_64-linux" ];`
			`};`
			`}`