nixpkgs/pkgs/development/python-modules/ase/3.17.nix

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{ lib
, fetchPypi
, buildPythonPackage
, numpy
, scipy
, matplotlib
, flask
, pillow
, psycopg2
}:
buildPythonPackage rec {
pname = "ase";
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version = "3.18.1";
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src = fetchPypi {
inherit pname version;
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sha256 = "e21948dbf79011cc796d772885a8aafb255a6f365d112fe6a3bd26198c6cac7f";
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};
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 ];
};
}