diff options
Diffstat (limited to 'pkgs/development/python-modules/pdbfixer/default.nix')
-rw-r--r-- | pkgs/development/python-modules/pdbfixer/default.nix | 64 |
1 files changed, 64 insertions, 0 deletions
diff --git a/pkgs/development/python-modules/pdbfixer/default.nix b/pkgs/development/python-modules/pdbfixer/default.nix new file mode 100644 index 00000000000..9b0f0bfe86a --- /dev/null +++ b/pkgs/development/python-modules/pdbfixer/default.nix @@ -0,0 +1,64 @@ +{ lib +, buildPythonPackage +, fetchFromGitHub +, setuptools +, wheel +, numpy +, openmm +, pytestCheckHook +}: + +buildPythonPackage rec { + pname = "pdbfixer"; + version = "1.9"; + pyproject = true; + + src = fetchFromGitHub { + owner = "openmm"; + repo = "pdbfixer"; + rev = version; + hash = "sha256-ZXQWdNQyoVgjpZj/Wimcfwcbxk3CIvg3n5S1glNYUP4="; + }; + + nativeBuildInputs = [ + setuptools + wheel + ]; + + propagatedBuildInputs = [ + numpy + openmm + ]; + + nativeCheckInputs = [ + pytestCheckHook + ]; + + preCheck = '' + export PATH=$out/bin:$PATH + ''; + + disabledTests = [ + # require network access + "test_build_and_simulate" + "test_mutate_1" + "test_mutate_2" + "test_mutate_3_fails" + "test_mutate_4_fails" + "test_mutate_5_fails" + "test_mutate_multiple_copies_of_chain_A" + "test_pdbid" + "test_url" + ]; + + pythonImportsCheck = [ "pdbfixer" ]; + + meta = with lib; { + description = "PDBFixer fixes problems in PDB files"; + homepage = "https://github.com/openmm/pdbfixer"; + changelog = "https://github.com/openmm/pdbfixer/releases/tag/${src.rev}"; + license = licenses.mit; + maintainers = with maintainers; [ natsukium ]; + mainProgram = "pdbfixer"; + }; +} |