53 lines
957 B
Nix
53 lines
957 B
Nix
{
|
|
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 = "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 ];
|
|
};
|
|
}
|