Unverified Commit 98ecb2ae authored by Martin Weinelt's avatar Martin Weinelt Committed by GitHub
Browse files

Merge pull request #291386 from risicle/ris-pymatgen-2024.2.23 

python3Packages.pymatgen: 2022.3.29 -> 2024.2.23, enable tests
parents 2c53d572 4c1d7349

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

+33 −4
Original line number Diff line number Diff line 
{ lib

, stdenv

, buildPythonPackage

, fetchFromGitHub

, ase

, cython

, glibcLocales

, joblib

, matplotlib

, monty

, networkx
@@ -12,10 +15,13 @@ 
, plotly

, pybtex

, pydispatcher

, pytestCheckHook

, pytest-xdist

, pythonOlder

, requests

, ruamel-yaml

, scipy

, seekpath

, spglib

, sympy

, tabulate
@@ -24,7 +30,7 @@ 


buildPythonPackage rec {

  pname = "pymatgen";

  version = "2022.3.29";

  version = "2024.2.23";

  format = "setuptools";



  disabled = pythonOlder "3.8";
@@ -33,7 +39,7 @@ buildPythonPackage rec { 
    owner = "materialsproject";

    repo = "pymatgen";

    rev= "v${version}";

    hash = "sha256-B2piRWx9TfKlGTPOAAGsq2GxyfHIRBVFpk6dxES0WF0=";

    hash = "sha256-eswoup9ACj/PHVW3obcnZjD4tWemsmROZFtwGGigEYE=";

  };



  nativeBuildInputs = [
@@ -60,14 +66,37 @@ buildPythonPackage rec { 
    uncertainties

  ];



  # Tests are not detected by pytest

  doCheck = false;

  nativeCheckInputs = [

    pytestCheckHook

    pytest-xdist

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

  preCheck = ''

    # hide from tests

    mv pymatgen _pymatgen

    # ensure tests can find these

    export PMG_TEST_FILES_DIR="$(realpath ./tests/files)"

    # 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"

    # borderline precision failure

    "test_thermal_conductivity"

  ];



  passthru.optional-dependencies = {

    ase = [ ase ];

    joblib = [ joblib ];

    seekpath = [ seekpath ];

  };



  pythonImportsCheck = [

    "pymatgen"

  ];



  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/";

    license = licenses.mit;