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

   1 { lib
   2 , buildPythonPackage
   3 , fetchFromGitHub
   4 , setuptools
   5 , wheel
   6 , numpy
   7 , openmm
   8 , pytestCheckHook
   9 }:
  10
  11 buildPythonPackage rec {
  12   pname = "pdbfixer";
  13   version = "1.9";
  14   pyproject = true;
  15
  16   src = fetchFromGitHub {
  17     owner = "openmm";
  18     repo = "pdbfixer";
  19     rev = version;
  20     hash = "sha256-ZXQWdNQyoVgjpZj/Wimcfwcbxk3CIvg3n5S1glNYUP4=";
  21   };
  22
  23   nativeBuildInputs = [
  24     setuptools
  25     wheel
  26   ];
  27
  28   propagatedBuildInputs = [
  29     numpy
  30     openmm
  31   ];
  32
  33   nativeCheckInputs = [
  34     pytestCheckHook
  35   ];
  36
  37   preCheck = ''
  38     export PATH=$out/bin:$PATH
  39   '';
  40
  41   disabledTests = [
  42     # require network access
  43     "test_build_and_simulate"
  44     "test_mutate_1"
  45     "test_mutate_2"
  46     "test_mutate_3_fails"
  47     "test_mutate_4_fails"
  48     "test_mutate_5_fails"
  49     "test_mutate_multiple_copies_of_chain_A"
  50     "test_pdbid"
  51     "test_url"
  52   ];
  53
  54   pythonImportsCheck = [ "pdbfixer" ];
  55
  56   meta = with lib; {
  57     description = "PDBFixer fixes problems in PDB files";
  58     homepage = "https://github.com/openmm/pdbfixer";
  59     changelog = "https://github.com/openmm/pdbfixer/releases/tag/${src.rev}";
  60     license = licenses.mit;
  61     maintainers = with maintainers; [ natsukium ];
  62     mainProgram = "pdbfixer";
  63   };
  64 }