Commit 07606140 authored by Fabian Affolter's avatar Fabian Affolter
Browse files

python312Packages.pymatgen: refactor

parent eba7be3d

pkgs/development/python-modules/pymatgen/default.nix

+17 −9
Original line number Diff line number Diff line 
{ lib

, stdenv

, buildPythonPackage

, fetchFromGitHub

, ase

, buildPythonPackage

, cython

, fetchFromGitHub

, glibcLocales

, joblib

, matplotlib

, monty

, networkx

, numpy

, oldest-supported-numpy

, palettable

, pandas

, plotly

, pybtex

, pydispatcher

, pytestCheckHook

, pytest-xdist

, pytestCheckHook

, pythonOlder

, requests

, ruamel-yaml

, scipy

, seekpath

, setuptools

, spglib

, sympy

, tabulate
@@ -31,27 +32,31 @@ 
buildPythonPackage rec {

  pname = "pymatgen";

  version = "2024.2.23";

  format = "setuptools";

  pyproject = true;



  disabled = pythonOlder "3.8";



  src = fetchFromGitHub {

    owner = "materialsproject";

    repo = "pymatgen";

    rev= "v${version}";

    rev= "refs/tags/v${version}";

    hash = "sha256-eswoup9ACj/PHVW3obcnZjD4tWemsmROZFtwGGigEYE=";

  };



  build-system = [

    setuptools

  ];



  nativeBuildInputs = [

    cython

    glibcLocales

  ];



  propagatedBuildInputs = [

  dependencies = [

    matplotlib

    monty

    networkx

    numpy

    oldest-supported-numpy

    palettable

    pandas

    plotly
@@ -70,6 +75,7 @@ buildPythonPackage rec { 
    pytestCheckHook

    pytest-xdist

  ] ++ lib.flatten (builtins.attrValues passthru.optional-dependencies);



  preCheck = ''

    # hide from tests

    mv pymatgen _pymatgen
@@ -78,6 +84,7 @@ buildPythonPackage rec { 
    # some tests cover the command-line scripts

    export PATH=$out/bin:$PATH

  '';



  disabledTests = [

    # presumably won't work with our dir layouts

    "test_egg_sources_txt_is_complete"
@@ -96,10 +103,11 @@ buildPythonPackage rec { 
  ];



  meta = with lib; {

    broken = stdenv.isDarwin;  # tests segfault. that's bad.

    description = "A robust materials analysis code that defines core object representations for structures and molecules";

    homepage = "https://pymatgen.org/";

    changelog = "https://github.com/materialsproject/pymatgen/releases/tag/v${version}";

    license = licenses.mit;

    maintainers = with maintainers; [ psyanticy ];

    broken = stdenv.isDarwin;  # tests segfault. that's bad.

  };

}