Unverified Commit c88f9d5c authored by natsukium's avatar natsukium
Browse files

python312Packages.mdtraj: enable python312 support

parent 5f1daf04

pkgs/development/python-modules/mdtraj/default.nix

+17 −0
Original line number Diff line number Diff line
@@ -11,6 +11,7 @@ 
, wheel

, astunparse

, numpy

, packaging

, pyparsing

, scipy

, gsd
@@ -46,6 +47,21 @@ buildPythonPackage rec { 
      url = "https://github.com/mdtraj/mdtraj/commit/02d44d4db7039fceb199c85b4f993244804f470d.patch";

      hash = "sha256-nhbi3iOrDSM87DyIp1KVt383Vvb6aYOgkjuYzviqiq8=";

    })

    # remove distutils usage

    # https://github.com/mdtraj/mdtraj/pull/1834

    (fetchpatch {

      name = "python312-compatibility.patch";

      url = "https://github.com/mdtraj/mdtraj/commit/95d79747deef42c976ca362a57806b61933409f3.patch";

      hash = "sha256-Cq7/d745q6ZgAyWGM4ULnSsWezsbnu1CjSz5eqYSb+g=";

    })

    # disable intrinsics when SIMD is not available

    # TODO: enable SIMD with python3.12

    # https://github.com/mdtraj/mdtraj/pull/1884

    (fetchpatch {

      name = "fix-intrinsics-flag.patch";

      url = "https://github.com/mdtraj/mdtraj/commit/d6041c645d51898e2a09030633210213eec7d4c5.patch";

      hash = "sha256-kcnlHMoA/exJzV8iQltH+LWXrvSk7gsUV+yWK6xn0jg=";

     })

  ];



  nativeBuildInputs = [
@@ -64,6 +80,7 @@ buildPythonPackage rec { 
  propagatedBuildInputs = [

    astunparse

    numpy

    packaging

    pyparsing

    scipy

  ];