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{ buildPythonPackage, lib, fetchFromGitHub, gfortran
, makeWrapper, numpy, pytest, mock, pytest-mock
} :
buildPythonPackage rec {
pname = "i-pi";
version = "2.6.1";
format = "setuptools";
src = fetchFromGitHub {
owner = "i-pi";
repo = "i-pi";
rev = "refs/tags/v${version}";
sha256 = "sha256-c1bs8ZI/dfDwKx5Df8ndtsDxESQrdbMkvrjfI6b9JTg=";
};
nativeBuildInputs = [
gfortran
makeWrapper
];
propagatedBuildInputs = [ numpy ];
nativeCheckInputs = [
pytest
mock
pytest-mock
];
postFixup = ''
wrapProgram $out/bin/i-pi \
--set IPI_ROOT $out
'';
meta = with lib; {
description = "A universal force engine for ab initio and force field driven (path integral) molecular dynamics";
license = with licenses; [ gpl3Only mit ];
homepage = "http://ipi-code.org/";
platforms = platforms.linux;
maintainers = [ maintainers.sheepforce ];
};
}
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