pyrox.dev
Merge pull request #291386 from risicle/ris-pymatgen-2024.2.23
python3Packages.pymatgen: 2022.3.29 -> 2024.2.23, enable tests
authored by Martin Weinelt and committed by GitHub 98ecb2ae 2c53d572
+33
-4
pkgs/development/python-modules/pymatgen/default.nix
+33
-4
pkgs/development/python-modules/pymatgen/default.nix
···
1
{ lib
2
, buildPythonPackage
3
, fetchFromGitHub
4
, cython
5
, glibcLocales
6
, matplotlib
7
, monty
8
, networkx
···
12
, plotly
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, pybtex
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, pydispatcher
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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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, spglib
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, sympy
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, tabulate
···
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buildPythonPackage rec {
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pname = "pymatgen";
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-
version = "2022.3.29";
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format = "setuptools";
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disabled = pythonOlder "3.8";
···
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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-B2piRWx9TfKlGTPOAAGsq2GxyfHIRBVFpk6dxES0WF0=";
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};
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nativeBuildInputs = [
···
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uncertainties
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];
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-
# Tests are not detected by pytest
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-
doCheck = false;
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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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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;
···
1
{ lib
2
+
, 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
8
+
, joblib
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, matplotlib
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, monty
11
, networkx
···
15
, plotly
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, pybtex
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, pydispatcher
18
+
, pytestCheckHook
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+
, pytest-xdist
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, pythonOlder
21
, requests
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, ruamel-yaml
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, scipy
24
+
, seekpath
25
, spglib
26
, sympy
27
, tabulate
···
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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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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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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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+
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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;