114 lines
2.2 KiB
Nix
114 lines
2.2 KiB
Nix
{
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lib,
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ase,
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buildPythonPackage,
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cython,
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fetchFromGitHub,
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glibcLocales,
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joblib,
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matplotlib,
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monty,
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networkx,
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oldest-supported-numpy,
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palettable,
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pandas,
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plotly,
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pybtex,
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pydispatcher,
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pytest-xdist,
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pytestCheckHook,
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pythonOlder,
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requests,
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ruamel-yaml,
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scipy,
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seekpath,
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setuptools,
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spglib,
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sympy,
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tabulate,
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uncertainties,
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}:
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buildPythonPackage rec {
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pname = "pymatgen";
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version = "2024.7.18";
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pyproject = true;
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disabled = pythonOlder "3.8";
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src = fetchFromGitHub {
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owner = "materialsproject";
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repo = "pymatgen";
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rev = "refs/tags/v${version}";
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hash = "sha256-LL3cZO3LkmBuGGcO7dhO2Wtgqx9nxLureFpC8EqvS3M";
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};
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build-system = [ setuptools ];
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nativeBuildInputs = [
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cython
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glibcLocales
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];
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dependencies = [
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matplotlib
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monty
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networkx
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oldest-supported-numpy
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palettable
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pandas
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plotly
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pybtex
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pydispatcher
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requests
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ruamel-yaml
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scipy
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spglib
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sympy
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tabulate
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uncertainties
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];
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passthru.optional-dependencies = {
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ase = [ ase ];
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joblib = [ joblib ];
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seekpath = [ seekpath ];
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};
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nativeCheckInputs = [
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pytestCheckHook
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pytest-xdist
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] ++ lib.flatten (builtins.attrValues passthru.optional-dependencies);
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preCheck = ''
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# ensure tests can find these
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export PMG_TEST_FILES_DIR="$(realpath ./tests/files)"
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# some tests cover the command-line scripts
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export PATH=$out/bin:$PATH
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'';
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disabledTests = [
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# presumably won't work with our dir layouts
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"test_egg_sources_txt_is_complete"
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# borderline precision failure
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"test_thermal_conductivity"
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# AssertionError
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"test_dict_functionality"
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"test_mean_field"
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"test_potcar_not_found"
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"test_read_write_lobsterin"
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"test_snl"
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"test_unconverged"
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];
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pythonImportsCheck = [ "pymatgen" ];
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meta = with lib; {
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description = "Robust materials analysis code that defines core object representations for structures and molecules";
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homepage = "https://pymatgen.org/";
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changelog = "https://github.com/materialsproject/pymatgen/releases/tag/v${version}";
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license = licenses.mit;
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maintainers = with maintainers; [ psyanticy ];
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broken = true; # tests segfault. that's bad.
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};
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}
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