42 lines
926 B
Nix
42 lines
926 B
Nix
{ buildPythonPackage, lib, fetchFromGitHub, gfortran
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, makeWrapper, numpy, pytest, mock, pytest-mock
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} :
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buildPythonPackage rec {
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pname = "i-pi";
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version = "2.6.1";
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format = "setuptools";
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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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sha256 = "sha256-c1bs8ZI/dfDwKx5Df8ndtsDxESQrdbMkvrjfI6b9JTg=";
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};
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nativeBuildInputs = [
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gfortran
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makeWrapper
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];
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propagatedBuildInputs = [ numpy ];
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nativeCheckInputs = [
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pytest
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mock
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pytest-mock
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];
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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 = "A universal force engine for ab initio and force field driven (path integral) molecular dynamics";
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license = with licenses; [ gpl3Only mit ];
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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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