64 lines
1.1 KiB
Nix
64 lines
1.1 KiB
Nix
{
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buildPythonPackage,
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lib,
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fetchFromGitHub,
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gfortran,
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makeWrapper,
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setuptools,
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numpy,
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scipy,
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distutils,
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pytestCheckHook,
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mock,
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pytest-mock,
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pythonAtLeast,
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}:
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buildPythonPackage rec {
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pname = "i-pi";
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version = "3.0";
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pyproject = true;
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src = fetchFromGitHub {
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owner = "i-pi";
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repo = "i-pi";
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rev = "refs/tags/v${version}";
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hash = "sha256-SJ0qTwwdIOR1nXs9MV6O1oxJPR6/6H86wscDy/sLc/g=";
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};
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build-system = [ setuptools ];
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nativeBuildInputs = [
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gfortran
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makeWrapper
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];
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dependencies = [
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numpy
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scipy
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];
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nativeCheckInputs = [
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pytestCheckHook
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mock
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pytest-mock
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] ++ lib.optional (pythonAtLeast "3.12") distutils;
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pytestFlagsArray = [ "ipi_tests/unit_tests" ];
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postFixup = ''
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wrapProgram $out/bin/i-pi \
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--set IPI_ROOT $out
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'';
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meta = with lib; {
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description = "Universal force engine for ab initio and force field driven (path integral) molecular dynamics";
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license = with licenses; [
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gpl3Only
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mit
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];
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homepage = "http://ipi-code.org/";
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platforms = platforms.linux;
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maintainers = [ maintainers.sheepforce ];
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};
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}
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