36 lines
717 B
Nix
36 lines
717 B
Nix
{ lib
|
|
, fetchPypi
|
|
, buildPythonPackage
|
|
, numpy
|
|
, scipy
|
|
, matplotlib
|
|
, flask
|
|
, pillow
|
|
, psycopg2
|
|
}:
|
|
|
|
buildPythonPackage rec {
|
|
pname = "ase";
|
|
version = "3.17.0";
|
|
|
|
src = fetchPypi {
|
|
inherit pname version;
|
|
sha256 = "1d4gxypaahby45zcpl0rffcn2z7n55dg9lcd8sv6jjsmbbf9vr4g";
|
|
};
|
|
|
|
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;
|
|
|
|
meta = with lib; {
|
|
description = "Atomic Simulation Environment";
|
|
homepage = https://wiki.fysik.dtu.dk/ase/;
|
|
license = licenses.lgpl21Plus;
|
|
maintainers = with maintainers; [ costrouc ];
|
|
};
|
|
}
|