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{
buildPythonPackage,
lib,
fetchFromGitHub,
gfortran,
makeWrapper,
setuptools,
setuptools-scm,
numpy,
scipy,
distutils,
pytestCheckHook,
mock,
pytest-mock,
pythonAtLeast,
}:
buildPythonPackage rec {
pname = "i-pi";
version = "3.1.7";
pyproject = true;
src = fetchFromGitHub {
owner = "i-pi";
repo = "i-pi";
tag = "v${version}";
hash = "sha256-AeHZWzgV0pqlKNdDCuAglpTDm3M8PWKDGvPw3lyQdF8=";
};
build-system = [
setuptools
setuptools-scm
];
nativeBuildInputs = [
gfortran
makeWrapper
];
dependencies = [
numpy
scipy
];
nativeCheckInputs = [
pytestCheckHook
mock
pytest-mock
]
++ lib.optional (pythonAtLeast "3.12") distutils;
enabledTestPaths = [ "ipi_tests/unit_tests" ];
disabledTests = [
"test_driver_base"
"test_driver_forcebuild"
];
postFixup = ''
wrapProgram $out/bin/i-pi \
--set IPI_ROOT $out
'';
meta = {
description = "Universal force engine for ab initio and force field driven (path integral) molecular dynamics";
license = with lib.licenses; [
gpl3Only
mit
];
homepage = "https://ipi-code.org/";
platforms = lib.platforms.linux;
maintainers = [ lib.maintainers.sheepforce ];
};
}
|
