diff options
Diffstat (limited to 'pkgs/development/python-modules/ase/default.nix')
-rw-r--r-- | pkgs/development/python-modules/ase/default.nix | 75 |
1 files changed, 55 insertions, 20 deletions
diff --git a/pkgs/development/python-modules/ase/default.nix b/pkgs/development/python-modules/ase/default.nix index ed3c019146e59..dbdcbce067539 100644 --- a/pkgs/development/python-modules/ase/default.nix +++ b/pkgs/development/python-modules/ase/default.nix @@ -1,34 +1,69 @@ -{ lib -, fetchPypi -, buildPythonPackage -, isPy27 -, numpy -, scipy -, matplotlib -, flask -, pillow -, psycopg2 +{ + lib, + stdenv, + fetchPypi, + buildPythonPackage, + isPy27, + pythonAtLeast, + setuptools, + numpy, + scipy, + matplotlib, + flask, + pillow, + psycopg2, + tkinter, + pytestCheckHook, + pytest-mock, + pytest-xdist, }: buildPythonPackage rec { pname = "ase"; - version = "3.22.1"; - format = "setuptools"; + version = "3.23.0"; + pyproject = true; + disabled = isPy27; src = fetchPypi { inherit pname version; - hash = "sha256-AE32sOoEsRFMeQ+t/kXUEl6w5TElxmqTQlr4U9gqtDI="; + hash = "sha256-kaKqMdib2QsO/f5KfoQmTzKCiyq/yfOOZeBBrXb+yK4="; }; - propagatedBuildInputs = [ numpy scipy matplotlib flask pillow psycopg2 ]; + build-system = [ setuptools ]; - checkPhase = '' - $out/bin/ase test - ''; + dependencies = [ + numpy + scipy + matplotlib + flask + pillow + psycopg2 + ] ++ lib.optionals stdenv.hostPlatform.isDarwin [ + tkinter + ]; + + nativeCheckInputs = [ + pytestCheckHook + pytest-mock + pytest-xdist + ]; - # tests just hang most likely due to something with subprocesses and cli - doCheck = false; + disabledTests = [ + "test_fundamental_params" + "test_ase_bandstructure" + "test_imports" + "test_units" + "test_favicon" + "test_vibrations_methods" # missing attribute + "test_jmol_roundtrip" # missing attribute + "test_pw_input_write_nested_flat" # Did not raise DeprecationWarning + "test_fix_scaled" # Did not raise UserWarning + ] ++ lib.optionals (pythonAtLeast "3.12") [ "test_info_calculators" ]; + + preCheck = '' + export PATH="$out/bin:$PATH" + ''; pythonImportsCheck = [ "ase" ]; @@ -36,6 +71,6 @@ buildPythonPackage rec { description = "Atomic Simulation Environment"; homepage = "https://wiki.fysik.dtu.dk/ase/"; license = licenses.lgpl21Plus; - maintainers = with maintainers; [ ]; + maintainers = [ ]; }; } |