From 51f4d2d2cd98f940f0baac3fb4f600036cf56ea8 Mon Sep 17 00:00:00 2001
From: Phillip Seeber <phillip.seeber@googlemail.com>
Date: Mon, 22 Nov 2021 14:22:12 +0100
Subject: [PATCH 1/2] python3.pkgs.qcelemental: 0.23.0 -> 0.24.0

python3.pkgs.qcelemental: whitespace


whitespace


whitespace


qcelemental: checkPhase
---
 .../python-modules/qcelemental/default.nix    | 25 +++++++++++++------
 1 file changed, 17 insertions(+), 8 deletions(-)

diff --git a/pkgs/development/python-modules/qcelemental/default.nix b/pkgs/development/python-modules/qcelemental/default.nix
index c0992e982510..0f1aa5cee7a2 100644
--- a/pkgs/development/python-modules/qcelemental/default.nix
+++ b/pkgs/development/python-modules/qcelemental/default.nix
@@ -1,26 +1,35 @@
-{ buildPythonPackage, lib, fetchPypi, numpy
-, pydantic, pint,  networkx, pytest-runner, pytest-cov, pytest
+{ buildPythonPackage, lib, fetchPypi
+, networkx
+, numpy
+, pint
+, pydantic
+, pytestCheckHook
 } :
 
 buildPythonPackage rec {
   pname = "qcelemental";
-  version = "0.23.0";
-
-  checkInputs = [ pytest-runner pytest-cov pytest ];
-  propagatedBuildInputs = [ numpy pydantic pint networkx ];
+  version = "0.24.0";
 
   src = fetchPypi {
     inherit pname version;
-    sha256 = "642bc86ce937621ddfb1291cbff0851be16b26feb5eec562296999e36181cee3";
+    sha256 = "sha256-XcsR89tu26EG5AcXqmndkESLGWZ8eKmTkjaLziosawE=";
   };
 
+  propagatedBuildInputs = [
+    numpy
+    pydantic
+    pint
+    networkx
+  ];
+
+  checkInputs = [ pytestCheckHook ];
+
   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 ];
   };
 }

From 2bb4481f32b56526bb214b9e03f25fe175a006cc Mon Sep 17 00:00:00 2001
From: Phillip Seeber <phillip.seeber@googlemail.com>
Date: Mon, 22 Nov 2021 16:45:49 +0100
Subject: [PATCH 2/2] qcengine: 0.20.1 -> 0.21.0

qcengine: formatting
---
 .../python-modules/qcengine/default.nix       | 29 ++++++++++---------
 1 file changed, 16 insertions(+), 13 deletions(-)

diff --git a/pkgs/development/python-modules/qcengine/default.nix b/pkgs/development/python-modules/qcengine/default.nix
index 81813de356af..29fffb1473be 100644
--- a/pkgs/development/python-modules/qcengine/default.nix
+++ b/pkgs/development/python-modules/qcengine/default.nix
@@ -1,28 +1,31 @@
-{ buildPythonPackage, lib, fetchPypi, pyyaml, qcelemental, pydantic
-, py-cpuinfo, psutil, pytest-runner, pytest, pytest-cov
-} :
+{ buildPythonPackage
+, lib
+, fetchPypi
+, psutil
+, py-cpuinfo
+, pydantic
+, pyyaml
+, qcelemental
+, pytestCheckHook
+}:
 
 buildPythonPackage rec {
   pname = "qcengine";
-  version = "0.20.1";
+  version = "0.21.0";
 
-  checkInputs = [
-    pytest-runner
-    pytest-cov
-    pytest
-  ];
+  checkInputs = [ pytestCheckHook ];
 
   propagatedBuildInputs = [
+    psutil
+    py-cpuinfo
+    pydantic
     pyyaml
     qcelemental
-    pydantic
-    py-cpuinfo
-    psutil
   ];
 
   src = fetchPypi {
     inherit pname version;
-    sha256 = "hZxE7b0bOx/B8Kz4cgBC7wV23OikRxwrdZ4UQ8G/yhg=";
+    sha256 = "sha256-ZsPKvbaZ7BBZuOmzq12ism/HyWYcLlQHgZaTzmIsMq4=";
   };
 
   doCheck = true;