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What happens if I push all of nixpkgs
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2.4 kB · 117 lines
Nix
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buildPythonPackage rec { pname = "mdtraj"; version = "1.10.3"; pyproject = true;
src = fetchFromGitHub { owner = "mdtraj"; repo = "mdtraj"; tag = version; hash = "sha256-xmxVPF6GhZpyuTxdmxB7mkfrDb1FIh9Z3obgUOdQmrw="; };
patches = [ # 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="; }) ];
build-system = [ cython numpy setuptools versioneer wheel ];
buildInputs = [ zlib ] ++ lib.optionals stdenv.cc.isClang [ llvmPackages.openmp ];
dependencies = [ netcdf4 numpy packaging pyparsing scipy ];
env.NIX_CFLAGS_COMPILE = lib.optionalString stdenv.cc.isClang "-Wno-incompatible-function-pointer-types";
nativeCheckInputs = [ gsd networkx pandas pytest-xdist pytestCheckHook tables ];
preCheck = '' cd tests export PATH=$out/bin:$PATH '';
disabledTests = [ # require network access "test_pdb_from_url" "test_1vii_url_and_gz" "test_3"
# fail due to data race "test_read_atomindices_1" "test_read_atomindices_2"
# flaky test "test_compare_rdf_t_master" "test_distances_t" "test_precentered_2" ];
# these files import distutils # remove once https://github.com/mdtraj/mdtraj/pull/1916 is merged disabledTestPaths = lib.optionals (pythonAtLeast "3.12") [ "test_mol2.py" "test_netcdf.py" ];
pythonImportsCheck = [ "mdtraj" ];
meta = with lib; { description = "Open library for the analysis of molecular dynamics trajectories"; homepage = "https://github.com/mdtraj/mdtraj"; changelog = "https://github.com/mdtraj/mdtraj/releases/tag/${src.tag}"; license = licenses.lgpl21Plus; maintainers = with maintainers; [ natsukium ]; };}