62 lines
1.2 KiB
Nix
62 lines
1.2 KiB
Nix
{ lib
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, fetchPypi
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, buildPythonPackage
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, isPy27
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, pythonAtLeast
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, setuptools
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, numpy
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, scipy
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, matplotlib
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, flask
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, pillow
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, psycopg2
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, pytestCheckHook
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, pytest-mock
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, pytest-xdist
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}:
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buildPythonPackage rec {
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pname = "ase";
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version = "3.22.1";
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pyproject = true;
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disabled = isPy27;
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src = fetchPypi {
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inherit pname version;
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hash = "sha256-AE32sOoEsRFMeQ+t/kXUEl6w5TElxmqTQlr4U9gqtDI=";
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};
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build-system = [ setuptools ];
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dependencies = [ numpy scipy matplotlib flask pillow psycopg2 ];
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nativeCheckInputs = [ pytestCheckHook pytest-mock pytest-xdist ];
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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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]
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++ lib.optionals (pythonAtLeast "3.12") [
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"test_info_calculators"
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];
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preCheck = ''
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export PATH="$out/bin:$PATH"
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'';
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pythonImportsCheck = [ "ase" ];
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meta = with lib; {
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description = "Atomic Simulation Environment";
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homepage = "https://wiki.fysik.dtu.dk/ase/";
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license = licenses.lgpl21Plus;
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maintainers = with maintainers; [ ];
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};
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}
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