86 lines
1.6 KiB
Nix
86 lines
1.6 KiB
Nix
{
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lib,
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stdenv,
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fetchFromGitLab,
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buildPythonPackage,
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pythonAtLeast,
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# build-system
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setuptools,
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# dependencies
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flask,
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matplotlib,
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numpy,
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pillow,
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psycopg2,
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scipy,
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tkinter,
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# tests
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addBinToPathHook,
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pytestCheckHook,
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pytest-mock,
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pytest-xdist,
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writableTmpDirAsHomeHook,
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}:
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buildPythonPackage rec {
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pname = "ase";
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version = "3.26.0";
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pyproject = true;
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src = fetchFromGitLab {
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owner = "ase";
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repo = "ase";
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tag = version;
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hash = "sha256-1738NQPgOqSr2PZu1T2b9bL0V+ZzGk2jcWBhLF21VQs=";
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};
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build-system = [ setuptools ];
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dependencies = [
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flask
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matplotlib
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numpy
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pillow
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psycopg2
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scipy
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]
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++ lib.optionals stdenv.hostPlatform.isDarwin [
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tkinter
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];
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nativeCheckInputs = [
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addBinToPathHook
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pytestCheckHook
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pytest-mock
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pytest-xdist
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writableTmpDirAsHomeHook
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];
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disabledTests = [
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"test_fundamental_params"
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"test_ase_bandstructure"
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"test_imports"
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"test_units"
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"test_favicon"
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"test_vibrations_methods" # missing attribute
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"test_jmol_roundtrip" # missing attribute
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"test_pw_input_write_nested_flat" # Did not raise DeprecationWarning
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"test_fix_scaled" # Did not raise UserWarning
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"test_ipi_protocol" # flaky
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]
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++ lib.optionals (pythonAtLeast "3.12") [ "test_info_calculators" ];
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pythonImportsCheck = [ "ase" ];
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meta = {
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description = "Atomic Simulation Environment";
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homepage = "https://ase-lib.org/";
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changelog = "https://ase-lib.org/releasenotes.html";
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license = lib.licenses.lgpl21Plus;
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maintainers = [ ];
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};
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}
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