diff options
Diffstat (limited to 'pkgs/development/python-modules/gpaw/default.nix')
-rw-r--r-- | pkgs/development/python-modules/gpaw/default.nix | 77 |
1 files changed, 48 insertions, 29 deletions
diff --git a/pkgs/development/python-modules/gpaw/default.nix b/pkgs/development/python-modules/gpaw/default.nix index 37b12c6f5ed49..9b647af6e2b18 100644 --- a/pkgs/development/python-modules/gpaw/default.nix +++ b/pkgs/development/python-modules/gpaw/default.nix @@ -1,27 +1,29 @@ -{ buildPythonPackage -, lib -, fetchFromGitLab -, writeTextFile -, fetchurl -, blas -, lapack -, mpi -, scalapack -, libxc -, libvdwxc -, which -, ase -, numpy -, scipy -, pyyaml -, inetutils +{ + buildPythonPackage, + lib, + fetchFromGitLab, + writeTextFile, + fetchurl, + blas, + lapack, + mpi, + fftw, + scalapack, + libxc, + libvdwxc, + which, + ase, + numpy, + scipy, + pyyaml, + inetutils, }: -assert lib.asserts.assertMsg (!blas.isILP64) - "A 32 bit integer implementation of BLAS is required."; +assert lib.asserts.assertMsg (!blas.isILP64) "A 32 bit integer implementation of BLAS is required."; -assert lib.asserts.assertMsg (!lapack.isILP64) - "A 32 bit integer implementation of LAPACK is required."; +assert lib.asserts.assertMsg ( + !lapack.isILP64 +) "A 32 bit integer implementation of LAPACK is required."; let gpawConfig = writeTextFile { @@ -71,8 +73,8 @@ let url = "https://wiki.fysik.dtu.dk/gpaw-files/gpaw-setups-${setupVersion}.tar.gz"; sha256 = "07yldxnn38gky39fxyv3rfzag9p4lb0xfpzn15wy2h9aw4mnhwbc"; }; - -in buildPythonPackage rec { +in +buildPythonPackage rec { pname = "gpaw"; version = "24.1.0"; format = "setuptools"; @@ -87,11 +89,26 @@ in buildPythonPackage rec { # `inetutils` is required because importing `gpaw`, as part of # pythonImportsCheck, tries to execute its binary, which in turn tries to # execute `rsh` as a side-effect. - nativeBuildInputs = [ which inetutils ]; - - buildInputs = [ blas scalapack libxc libvdwxc ]; - - propagatedBuildInputs = [ ase scipy numpy mpi pyyaml ]; + nativeBuildInputs = [ + which + inetutils + ]; + + buildInputs = [ + blas + scalapack + libxc + libvdwxc + fftw + ]; + + propagatedBuildInputs = [ + ase + scipy + numpy + (lib.getBin mpi) + pyyaml + ]; patches = [ ./SetupPath.patch ]; @@ -117,7 +134,9 @@ in buildPythonPackage rec { doCheck = false; # Requires MPI runtime to work in the sandbox pythonImportsCheck = [ "gpaw" ]; - passthru = { inherit mpi; }; + passthru = { + inherit mpi; + }; meta = with lib; { description = "Density functional theory and beyond within the projector-augmented wave method"; |