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1234567891011121314151617181920212223242526272829303132333435363738394041424344454647484950515253545556575859606162636465666768697071727374{ buildPythonPackage, lib, fetchFromGitHub, gfortran, makeWrapper, setuptools, setuptools-scm, numpy, scipy, distutils, pytestCheckHook, mock, pytest-mock, pythonAtLeast,}:
buildPythonPackage rec { pname = "i-pi"; version = "3.2.0"; pyproject = true;
src = fetchFromGitHub { owner = "i-pi"; repo = "i-pi"; tag = "v${version}"; hash = "sha256-PGWgeLmYsVftPhjGTMvAzmKMpZo18ssgXYqZ+l48tfs="; };
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 ]; };}