pyrox.dev
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python312Packages.pymatgen: 2025.1.9 -> 2025.1.24
Diff: https://github.com/materialsproject/pymatgen/compare/refs/tags/v2025.1.9...v2025.1.24
Changelog: https://github.com/materialsproject/pymatgen/releases/tag/v2025.1.24
+103
-26
+103
-26
pkgs/development/python-modules/pymatgen/default.nix
+103
-26
pkgs/development/python-modules/pymatgen/default.nix
···
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{
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2
lib,
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-
ase,
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+
stdenv,
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4
buildPythonPackage,
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+
pythonAtLeast,
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fetchFromGitHub,
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+
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+
# build-system
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setuptools,
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+
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# nativeBuildInputs
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cython,
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-
fetchFromGitHub,
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glibcLocales,
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+
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# dependencies
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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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+
numpy,
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palettable,
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pandas,
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plotly,
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24
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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+
tqdm,
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uncertainties,
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+
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# optional-dependencies
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netcdf4,
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ase,
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pytest,
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pytest-cov,
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invoke,
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sphinx,
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sphinx-rtd-theme,
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numba,
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vtk,
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+
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# tests
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addBinToPathHook,
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pytest-xdist,
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pytestCheckHook,
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}:
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buildPythonPackage rec {
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pname = "pymatgen";
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-
version = "2025.1.9";
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version = "2025.1.24";
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pyproject = true;
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-
disabled = pythonOlder "3.8";
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+
disabled = pythonAtLeast "3.13";
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src = fetchFromGitHub {
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owner = "materialsproject";
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repo = "pymatgen";
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tag = "v${version}";
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-
hash = "sha256-mbXnuqgve8YjktJ2PSaMNk8ADioaGe+W12bYm/chpzE=";
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+
hash = "sha256-0P3/M6VI2RKPArMwXD95sjW7dYOTXxUeu4tOliN0IGk=";
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};
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build-system = [ setuptools ];
···
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];
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dependencies = [
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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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+
numpy
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78
palettable
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79
pandas
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plotly
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81
pybtex
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-
pydispatcher
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82
requests
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83
ruamel-yaml
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scipy
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85
spglib
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86
sympy
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tabulate
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+
tqdm
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uncertainties
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];
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optional-dependencies = {
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+
abinit = [ netcdf4 ];
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ase = [ ase ];
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-
joblib = [ joblib ];
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-
seekpath = [ seekpath ];
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+
ci = [
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+
pytest
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+
pytest-cov
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+
# pytest-split
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+
];
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docs = [
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invoke
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sphinx
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# sphinx_markdown_builder
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sphinx-rtd-theme
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];
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electronic_structure = [
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# fdint
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];
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mlp = [
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# chgnet
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# matgl
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];
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numba = [ numba ];
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vis = [ vtk ];
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};
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+
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pythonImportsCheck = [ "pymatgen" ];
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nativeCheckInputs = [
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addBinToPathHook
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pytestCheckHook
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pytest-xdist
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] ++ lib.flatten (builtins.attrValues optional-dependencies);
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-
preCheck = ''
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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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''
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export PMG_TEST_FILES_DIR="$(realpath ./tests/files)"
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'';
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-
pythonImportsCheck = [ "pymatgen" ];
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disabledTests =
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[
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# Flaky
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"test_numerical_eos_values"
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"test_pca"
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"test_static_si_no_kgrid"
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"test_thermal_conductivity"
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]
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+
++ lib.optionals (stdenv.hostPlatform.isLinux && stdenv.hostPlatform.isAarch64) [
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# AttributeError: 'NoneType' object has no attribute 'items'
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"test_mean_field"
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]
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++ lib.optionals stdenv.hostPlatform.isDarwin [
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# Fatal Python error: Aborted
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# matplotlib/backend_bases.py", line 2654 in create_with_canvas
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"test_angle"
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"test_as_dict_from_dict"
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"test_attributes"
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"test_basic"
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"test_core_state_eigen"
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"test_eos_func"
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"test_get_info_cohps_to_neighbors"
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"test_get_plot"
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"test_get_point_group_operations"
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"test_matplotlib_plots"
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"test_ph_plot_w_gruneisen"
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"test_plot"
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"test_proj_bandstructure_plot"
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"test_structure"
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"test_structure_environments"
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];
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-
meta = with lib; {
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disabledTestPaths = lib.optionals stdenv.hostPlatform.isDarwin [
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+
# Crash when running the pmg command
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+
# Critical error: required built-in appearance SystemAppearance not found
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"tests/cli/test_pmg_plot.py"
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];
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+
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meta = {
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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/${src.tag}";
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license = licenses.mit;
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maintainers = with maintainers; [ psyanticy ];
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+
changelog = "https://github.com/materialsproject/pymatgen/releases/tag/v${version}";
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+
license = lib.licenses.mit;
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maintainers = with lib.maintainers; [ psyanticy ];
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};
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}