Merge pull request #335937 from dotlambda/python3Packages.mdtraj (8d5469c9) · Commits · nix / nixpkgs

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

+8 −19

Original line number	Diff line number	Diff line
		@@ -21,6 +21,7 @@
		pytest-xdist,
		pytestCheckHook,
		tables,
		pythonAtLeast,
		}:

		buildPythonPackage rec {
		@@ -36,25 +37,6 @@ buildPythonPackage rec {
		};

		patches = [
		(fetchpatch {
		name = "gsd_3-compatibility.patch";
		url = "https://github.com/mdtraj/mdtraj/commit/81209d00817ab07cfc4668bf5ec88088d16904c0.patch";
		hash = "sha256-ttNmij7csxF0Z5wPPwhGumRX055W2IgFjRAe6nI6GNY=";
		})
		# remove pkg_resources usage
		# https://github.com/mdtraj/mdtraj/pull/1837
		(fetchpatch {
		name = "fix-runtime-error.patch";
		url = "https://github.com/mdtraj/mdtraj/commit/02d44d4db7039fceb199c85b4f993244804f470d.patch";
		hash = "sha256-nhbi3iOrDSM87DyIp1KVt383Vvb6aYOgkjuYzviqiq8=";
		})
		# remove distutils usage
		# https://github.com/mdtraj/mdtraj/pull/1834
		(fetchpatch {
		name = "python312-compatibility.patch";
		url = "https://github.com/mdtraj/mdtraj/commit/95d79747deef42c976ca362a57806b61933409f3.patch";
		hash = "sha256-Cq7/d745q6ZgAyWGM4ULnSsWezsbnu1CjSz5eqYSb+g=";
		})
		# disable intrinsics when SIMD is not available
		# TODO: enable SIMD with python3.12
		# https://github.com/mdtraj/mdtraj/pull/1884
		@@ -113,6 +95,13 @@ buildPythonPackage rec {
		"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; {