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.
40 lines
783 B
40 lines
783 B
{ lib
|
|
, fetchPypi
|
|
, buildPythonPackage
|
|
, isPy27
|
|
, numpy
|
|
, scipy
|
|
, matplotlib
|
|
, flask
|
|
, pillow
|
|
, psycopg2
|
|
}:
|
|
|
|
buildPythonPackage rec {
|
|
pname = "ase";
|
|
version = "3.22.1";
|
|
disabled = isPy27;
|
|
|
|
src = fetchPypi {
|
|
inherit pname version;
|
|
sha256 = "sha256-AE32sOoEsRFMeQ+t/kXUEl6w5TElxmqTQlr4U9gqtDI=";
|
|
};
|
|
|
|
propagatedBuildInputs = [ numpy scipy matplotlib flask pillow psycopg2 ];
|
|
|
|
checkPhase = ''
|
|
$out/bin/ase test
|
|
'';
|
|
|
|
# tests just hang most likely due to something with subprocesses and cli
|
|
doCheck = false;
|
|
|
|
pythonImportsCheck = [ "ase" ];
|
|
|
|
meta = with lib; {
|
|
description = "Atomic Simulation Environment";
|
|
homepage = "https://wiki.fysik.dtu.dk/ase/";
|
|
license = licenses.lgpl21Plus;
|
|
maintainers = with maintainers; [ costrouc ];
|
|
};
|
|
}
|
|
|