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at master
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# build-system setuptools,
# dependencies flask, matplotlib, numpy, pillow, psycopg2, scipy, tkinter,
# tests addBinToPathHook, pytestCheckHook, pytest-mock, pytest-xdist, writableTmpDirAsHomeHook,}:
buildPythonPackage rec { pname = "ase"; version = "3.28.0"; pyproject = true;
src = fetchFromGitLab { owner = "ase"; repo = "ase"; tag = version; hash = "sha256-ZbQxCd8uFTNPVUjjsCCiZR9pKRucobWfxDZGdyMm6ko="; };
build-system = [ setuptools ];
dependencies = [ flask matplotlib numpy pillow psycopg2 scipy ] ++ lib.optionals stdenv.hostPlatform.isDarwin [ tkinter ];
nativeCheckInputs = [ addBinToPathHook pytestCheckHook pytest-mock pytest-xdist writableTmpDirAsHomeHook ];
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 "test_ipi_protocol" # flaky ] ++ lib.optionals (pythonAtLeast "3.12") [ "test_info_calculators" ];
pythonImportsCheck = [ "ase" ];
meta = { description = "Atomic Simulation Environment"; homepage = "https://ase-lib.org/"; changelog = "https://ase-lib.org/releasenotes.html"; license = lib.licenses.lgpl21Plus; maintainers = [ ]; };}