pythonPackage.ase: init at 3.16.2

 - tests just hang so skipping tests
 - python 2.7, 3+
 - repository is in gitlab so had to fetchurl

1 files changed, 36 insertions, 0 deletions

diff --git a/pkgs/development/python-modules/ase/default.nix b/pkgs/development/python-modules/ase/default.nix
new file mode 100644
index 0000000000000..1f7b9419278eb
--- /dev/null
+++ b/pkgs/development/python-modules/ase/default.nix
@@ -0,0 +1,36 @@
+{ lib
+, fetchurl
+, buildPythonPackage
+, numpy
+, scipy
+, matplotlib
+, flask
+, pillow
+, psycopg2
+}:
+
+buildPythonPackage rec {
+  version = "3.16.2";
+  pname = "ase";
+
+  src = fetchurl {
+     url = "https://gitlab.com/${pname}/${pname}/-/archive/${version}/${pname}-${version}.tar.gz";
+     sha256 = "171j3f4a261cfnqjq98px5fldxql65i3jgf60wc945xvh0mbc8ds";
+  };
+
+  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 = {
+    description = "Atomic Simulation Environment";
+    homepage = https://wiki.fysik.dtu.dk/ase/;
+    license = lib.licenses.lgpl21Plus;
+    maintainers = with lib.maintainers; [ costrouc ];
+  };
+}