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What happens if I push all of nixpkgs
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1.9 kB · 102 lines
Nix
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buildPythonPackage rec { pname = "mdtraj"; version = "1.9.9"; pyproject = true;
src = fetchFromGitHub { owner = "mdtraj"; repo = "mdtraj"; rev = "refs/tags/${version}"; hash = "sha256-2Jg6DyVJlRBLD/6hMtcsrAdxKF5RkpUuhAQm/lqVGeE="; };
patches = [ (fetchpatch { name = "gsd_3-compatibility.patch"; url = "https://github.com/mdtraj/mdtraj/commit/81209d00817ab07cfc4668bf5ec88088d16904c0.patch"; hash = "sha256-ttNmij7csxF0Z5wPPwhGumRX055W2IgFjRAe6nI6GNY="; }) ];
nativeBuildInputs = [ cython oldest-supported-numpy setuptools wheel ];
buildInputs = [ zlib ] ++ lib.optionals stdenv.cc.isClang [ llvmPackages.openmp ];
propagatedBuildInputs = [ astunparse numpy pyparsing scipy ];
env.NIX_CFLAGS_COMPILE = lib.optionalString stdenv.cc.isClang "-Wno-incompatible-function-pointer-types";
nativeCheckInputs = [ gsd networkx pandas pytest-xdist pytestCheckHook tables ];
preCheck = '' cd tests export PATH=$out/bin:$PATH '';
disabledTests = [ # require network access "test_pdb_from_url" "test_1vii_url_and_gz"
# fail due to data race "test_read_atomindices_1" "test_read_atomindices_2"
# flaky test "test_distances_t" ];
pythonImportsCheck = [ "mdtraj" ];
meta = with lib; { description = "An open library for the analysis of molecular dynamics trajectories"; homepage = "https://github.com/mdtraj/mdtraj"; changelog = "https://github.com/mdtraj/mdtraj/releases/tag/${src.rev}"; license = licenses.lgpl21Plus; maintainers = with maintainers; [ natsukium ]; };}