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

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