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What happens if I push all of nixpkgs
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2.3 kB · 117 lines
Nix
at llvm-cleanup
123456789101112131415161718192021222324252627282930313233343536373839404142434445464748495051525354555657585960616263646566676869707172737475767778798081828384858687888990919293949596979899100101102103104105106107108109110111112113114115116117118{ lib, stdenv, ase, buildPythonPackage, cython, fetchFromGitHub, glibcLocales, joblib, matplotlib, monty, networkx, oldest-supported-numpy, palettable, pandas, plotly, pybtex, pydispatcher, pytest-xdist, pytestCheckHook, pythonOlder, requests, ruamel-yaml, scipy, seekpath, setuptools, spglib, sympy, tabulate, uncertainties,}:
buildPythonPackage rec { pname = "pymatgen"; version = "2024.5.1"; pyproject = true;
disabled = pythonOlder "3.8";
src = fetchFromGitHub { owner = "materialsproject"; repo = "pymatgen"; rev = "refs/tags/v${version}"; hash = "sha256-ZMOZ4eFtIaIcBPGT6bgAV+47LEGWAAnF/ml68j0fXws="; };
build-system = [ setuptools ];
nativeBuildInputs = [ cython glibcLocales ];
dependencies = [ matplotlib monty networkx oldest-supported-numpy palettable pandas plotly pybtex pydispatcher requests ruamel-yaml scipy spglib sympy tabulate uncertainties ];
passthru.optional-dependencies = { ase = [ ase ]; joblib = [ joblib ]; seekpath = [ seekpath ]; };
nativeCheckInputs = [ pytestCheckHook pytest-xdist ] ++ lib.flatten (builtins.attrValues passthru.optional-dependencies);
preCheck = '' # hide from tests mv pymatgen _pymatgen # ensure tests can find these export PMG_TEST_FILES_DIR="$(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" # AssertionError "test_dict_functionality" "test_mean_field" "test_potcar_not_found" "test_read_write_lobsterin" "test_snl" "test_unconverged" ];
pythonImportsCheck = [ "pymatgen" ];
meta = with lib; { 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. };}