diff --git a/pkgs/development/python-modules/ase/default.nix b/pkgs/development/python-modules/ase/default.nix new file mode 100644 index 00000000000..1f7b9419278 --- /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 ]; + }; +} diff --git a/pkgs/top-level/python-packages.nix b/pkgs/top-level/python-packages.nix index c8b4a8ace41..d48741ce8a4 100644 --- a/pkgs/top-level/python-packages.nix +++ b/pkgs/top-level/python-packages.nix @@ -182,6 +182,8 @@ in { asana = callPackage ../development/python-modules/asana { }; + ase = callPackage ../development/python-modules/ase { }; + asn1crypto = callPackage ../development/python-modules/asn1crypto { }; aspy-yaml = callPackage ../development/python-modules/aspy.yaml { };