Merge pull request #124375 from sheepforce/qcelemental

QCElemental: init at 0.20.0

pkgs/development/python-modules/qcelemental/default.nix

@@ -0,0 +1,26 @@
+{ buildPythonPackage, lib, fetchPypi, numpy, pydantic, pint,
+  networkx, pytestrunner, pytestcov, pytest
+} :
+
+buildPythonPackage rec {
+  pname = "qcelemental";
+  version = "0.20.0";
+
+  checkInputs = [ pytestrunner pytestcov pytest ];
+  propagatedBuildInputs = [ numpy pydantic pint networkx ];
+
+  src = fetchPypi {
+    inherit pname version;
+    sha256 = "141vw36fmacj897q26kq2bl9l0d23lyqjfry6q46aa9087dcs7ni";
+  };
+
+  doCheck = true;
+
+  meta = with lib; {
+    description = "Periodic table, physical constants, and molecule parsing for quantum chemistry.";
+    homepage = "http://docs.qcarchive.molssi.org/projects/qcelemental/en/latest/";
+    license = licenses.bsd3;
+    platforms = platforms.linux;
+    maintainers = [ maintainers.sheepforce ];
+  };
+}