105 lines
1.9 KiB
Nix
105 lines
1.9 KiB
Nix
{ lib
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, stdenv
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, buildPythonPackage
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, fetchFromGitHub
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, ase
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, cython
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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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, 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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, pytestCheckHook
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, pytest-xdist
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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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, 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 = "2024.2.23";
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format = "setuptools";
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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= "v${version}";
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hash = "sha256-eswoup9ACj/PHVW3obcnZjD4tWemsmROZFtwGGigEYE=";
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};
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nativeBuildInputs = [
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cython
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glibcLocales
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];
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propagatedBuildInputs = [
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matplotlib
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monty
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networkx
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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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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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# hide from tests
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mv pymatgen _pymatgen
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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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];
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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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pythonImportsCheck = [
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"pymatgen"
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];
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meta = with lib; {
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broken = stdenv.isDarwin; # tests segfault. that's bad.
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description = "A 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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license = licenses.mit;
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maintainers = with maintainers; [ psyanticy ];
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};
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}
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