python3Packages.qiskit-nature: init at 0.2.2

1 files changed, 80 insertions, 0 deletions

diff --git a/pkgs/development/python-modules/qiskit-nature/default.nix b/pkgs/development/python-modules/qiskit-nature/default.nix
new file mode 100644
index 00000000000..09941fcdd44
--- /dev/null
+++ b/pkgs/development/python-modules/qiskit-nature/default.nix
@@ -0,0 +1,80 @@
+{ lib
+, pythonOlder
+, buildPythonPackage
+, fetchFromGitHub
+  # Python Inputs
+, h5py
+, numpy
+, psutil
+, qiskit-terra
+, retworkx
+, scikit-learn
+, scipy
+, withPyscf ? false
+, pyscf
+  # Check Inputs
+, pytestCheckHook
+, ddt
+, pylatexenc
+}:
+
+buildPythonPackage rec {
+  pname = "qiskit-nature";
+  version = "0.2.2";
+
+  disabled = pythonOlder "3.6";
+
+  src = fetchFromGitHub {
+    owner = "qiskit";
+    repo = pname;
+    rev = version;
+    sha256 = "sha256-nQbvH911Gt4KddG23qwmiXfRJTWwVEsrzPvuTQfy4FY=";
+  };
+
+  postPatch = ''
+    substituteInPlace requirements.txt --replace "h5py<3.3" "h5py"
+  '';
+
+  propagatedBuildInputs = [
+    h5py
+    numpy
+    psutil
+    qiskit-terra
+    retworkx
+    scikit-learn
+    scipy
+  ] ++ lib.optional withPyscf pyscf;
+
+  checkInputs = [
+    pytestCheckHook
+    ddt
+    pylatexenc
+  ];
+
+  pythonImportsCheck = [ "qiskit_nature" ];
+
+  pytestFlagsArray = [
+    "--durations=10"
+  ] ++ lib.optionals (!withPyscf) [
+    "--ignore=test/algorithms/excited_state_solvers/test_excited_states_eigensolver.py"
+  ];
+
+  disabledTests = [
+    # small math error < 0.05 (< 9e-6 %)
+    "test_vqe_uvccsd_factory"
+    # unsure of failure reason. Might be related to recent cvxpy update?
+    "test_two_qubit_reduction"
+  ] ++ lib.optionals (!withPyscf) [
+    "test_h2_bopes_sampler"
+    "test_potential_interface"
+  ];
+
+  meta = with lib; {
+    description = "Software for developing quantum computing programs";
+    homepage = "https://qiskit.org";
+    downloadPage = "https://github.com/QISKit/qiskit-optimization/releases";
+    changelog = "https://qiskit.org/documentation/release_notes.html";
+    license = licenses.asl20;
+    maintainers = with maintainers; [ drewrisinger ];
+  };
+}