From 36e7b8509a5b40c5c065f561125898264b71af22 Mon Sep 17 00:00:00 2001
From: Phillip <sheepforce@users.noreply.github.com>
Date: Wed, 26 May 2021 17:07:40 +0200
Subject: [PATCH] qcengine: init at 0.19.0 (#124501)

---
 .../python-modules/qcengine/default.nix       | 37 +++++++++++++++++++
 pkgs/top-level/python-packages.nix            |  2 +
 2 files changed, 39 insertions(+)
 create mode 100644 pkgs/development/python-modules/qcengine/default.nix

diff --git a/pkgs/development/python-modules/qcengine/default.nix b/pkgs/development/python-modules/qcengine/default.nix
new file mode 100644
index 000000000000..847eeb23c9a1
--- /dev/null
+++ b/pkgs/development/python-modules/qcengine/default.nix
@@ -0,0 +1,37 @@
+{ buildPythonPackage, lib, fetchPypi, pyyaml, qcelemental, pydantic
+, py-cpuinfo, psutil, pytestrunner, pytest, pytestcov
+} :
+
+buildPythonPackage rec {
+  pname = "qcengine";
+  version = "0.19.0";
+
+  checkInputs = [
+    pytestrunner
+    pytestcov
+    pytest
+  ];
+
+  propagatedBuildInputs = [
+    pyyaml
+    qcelemental
+    pydantic
+    py-cpuinfo
+    psutil
+  ];
+
+  src = fetchPypi {
+    inherit pname version;
+    sha256 = "0lz9r0fh31mcixdhayiwfc69cp8if9b3nkrk7gxdrb6vhbfrxhij";
+  };
+
+  doCheck = true;
+
+  meta = with lib; {
+    description = "Quantum chemistry program executor and IO standardizer (QCSchema) for quantum chemistry";
+    homepage = "http://docs.qcarchive.molssi.org/projects/qcelemental/en/latest/";
+    license = licenses.bsd3;
+    platforms = [ "x86_64-linux" ];
+    maintainers = [ maintainers.sheepforce ];
+  };
+}
diff --git a/pkgs/top-level/python-packages.nix b/pkgs/top-level/python-packages.nix
index 5f179d56c011..d0013ddf5c94 100644
--- a/pkgs/top-level/python-packages.nix
+++ b/pkgs/top-level/python-packages.nix
@@ -7013,6 +7013,8 @@ in {
 
   qcelemental = callPackage ../development/python-modules/qcelemental { };
 
+  qcengine = callPackage ../development/python-modules/qcengine { };
+
   qdarkstyle = callPackage ../development/python-modules/qdarkstyle { };
 
   qdldl = callPackage ../development/python-modules/qdldl { };