You can not select more than 25 topics
Topics must start with a letter or number, can include dashes ('-') and can be up to 35 characters long.
41 lines
886 B
41 lines
886 B
{ buildPythonPackage, lib, fetchFromGitHub, gfortran
|
|
, makeWrapper, numpy, pytest, mock, pytest-mock
|
|
} :
|
|
|
|
buildPythonPackage rec {
|
|
pname = "i-pi";
|
|
version = "2.4.0";
|
|
|
|
src = fetchFromGitHub {
|
|
owner = "i-pi";
|
|
repo = "i-pi";
|
|
rev = "v${version}";
|
|
sha256 = "0d0ag57aa0fsqjwya27fyj8alimjvlxzgh6hxjqy1k4ap9h3n1cy";
|
|
};
|
|
|
|
nativeBuildInputs = [
|
|
gfortran
|
|
makeWrapper
|
|
];
|
|
|
|
propagatedBuildInputs = [ numpy ];
|
|
|
|
checkInputs = [
|
|
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 ];
|
|
};
|
|
}
|
|
|