646b892680
Some checks failed
Periodic Merges (6h) / master → staging-nixos (push) Failing after 12m50s
Periodic Merges (6h) / master → staging-next (push) Failing after 12m54s
Periodic Merges (24h) / merge-base(master,staging) → haskell-updates (push) Failing after 11m54s
Periodic Merges (6h) / staging-next → staging (push) Failing after 12m13s
Periodic Merges (24h) / staging-next-25.05 → staging-25.05 (push) Failing after 13m24s
Periodic Merges (24h) / release-25.05 → staging-next-25.05 (push) Failing after 14m28s
74 lines
1.2 KiB
Nix
74 lines
1.2 KiB
Nix
{
|
|
buildPythonPackage,
|
|
lib,
|
|
fetchFromGitHub,
|
|
gfortran,
|
|
makeWrapper,
|
|
setuptools,
|
|
setuptools-scm,
|
|
numpy,
|
|
scipy,
|
|
distutils,
|
|
pytestCheckHook,
|
|
mock,
|
|
pytest-mock,
|
|
pythonAtLeast,
|
|
}:
|
|
|
|
buildPythonPackage rec {
|
|
pname = "i-pi";
|
|
version = "3.1.6";
|
|
pyproject = true;
|
|
|
|
src = fetchFromGitHub {
|
|
owner = "i-pi";
|
|
repo = "i-pi";
|
|
tag = "v${version}";
|
|
hash = "sha256-S7UagXjltyy2E9s5yoq95KjMfpy/Pb0zoGl6z6yv2sA=";
|
|
};
|
|
|
|
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 = with lib; {
|
|
description = "Universal force engine for ab initio and force field driven (path integral) molecular dynamics";
|
|
license = with licenses; [
|
|
gpl3Only
|
|
mit
|
|
];
|
|
homepage = "https://ipi-code.org/";
|
|
platforms = platforms.linux;
|
|
maintainers = [ maintainers.sheepforce ];
|
|
};
|
|
}
|