From d2040a8cdfe34044a40883ca848fcfa0fc3042c6 Mon Sep 17 00:00:00 2001
From: Phillip Seeber <phillip.seeber@googlemail.com>
Date: Fri, 11 Mar 2022 16:45:53 +0100
Subject: [PATCH] python3.pkgs.iodata: init at 0.1.7

---
 .../python-modules/iodata/default.nix         | 28 +++++++++++++++++++
 pkgs/top-level/python-packages.nix            |  2 ++
 2 files changed, 30 insertions(+)
 create mode 100644 pkgs/development/python-modules/iodata/default.nix

diff --git a/pkgs/development/python-modules/iodata/default.nix b/pkgs/development/python-modules/iodata/default.nix
new file mode 100644
index 000000000000..b81d7981a280
--- /dev/null
+++ b/pkgs/development/python-modules/iodata/default.nix
@@ -0,0 +1,28 @@
+{ buildPythonPackage, lib, fetchFromGitHub, numpy, scipy, attrs, cython, nose }:
+
+buildPythonPackage rec {
+  pname = "iodata";
+  version = "0.1.7";
+
+  src = fetchFromGitHub {
+    owner = "theochem";
+    repo = pname;
+    rev = version;
+    hash = "sha256-Qn2xWFxdS12K92DhdHVzYrBjPRV+vYo7Cs27vkeCaxM=";
+  };
+
+  leaveDotGit = true;
+
+  nativeBuildInputs = [ cython nose ];
+  propagatedBuildInputs = [ numpy scipy attrs ];
+
+  pythonImportsCheck = [ "iodata" "iodata.overlap_accel" ];
+  doCheck = false; # Requires roberto or nose and a lenghtly setup to find the cython modules
+
+  meta = with lib; {
+    description = "Python library for reading, writing, and converting computational chemistry file formats and generating input files";
+    homepage = "https://github.com/theochem/iodata";
+    license = licenses.lgpl3Only;
+    maintainers = [ maintainers.sheepforce ];
+  };
+}
diff --git a/pkgs/top-level/python-packages.nix b/pkgs/top-level/python-packages.nix
index deff0e937d51..9e9fb29a35f5 100644
--- a/pkgs/top-level/python-packages.nix
+++ b/pkgs/top-level/python-packages.nix
@@ -4080,6 +4080,8 @@ in {
 
   invoke = callPackage ../development/python-modules/invoke { };
 
+  iodata = callPackage ../development/python-modules/iodata { };
+
   iocapture = callPackage ../development/python-modules/iocapture { };
 
   iotawattpy = callPackage ../development/python-modules/iotawattpy { };