From 13353644565fd26fd8c7ceb662616735ca0d9d4b Mon Sep 17 00:00:00 2001
From: Lorenz Thielbeer <lorenz.thielbeer@h-its.org>
Date: Mon, 25 Jul 2022 14:38:31 +0200
Subject: [PATCH] Introduction of the Python library propka
---
packages/py-propka/package.py | 29 +++++++++++++++++++++++++++++
spack.yaml | 1 +
2 files changed, 30 insertions(+)
create mode 100644 packages/py-propka/package.py
diff --git a/packages/py-propka/package.py b/packages/py-propka/package.py
new file mode 100644
index 00000000..efa5e471
--- /dev/null
+++ b/packages/py-propka/package.py
@@ -0,0 +1,29 @@
+
+# Copyright 2013-2022 Lawrence Livermore National Security, LLC and other
+# Spack Project Developers. See the top-level COPYRIGHT file for details.
+#
+# SPDX-License-Identifier: (Apache-2.0 OR MIT)
+
+
+from spack import *
+
+
+class Propka(PythonPackage):
+ """
+ PROPKA predicts the pKa values of ionizable
+ groups in proteins (version 3.0) and protein-ligand
+ complexes (version 3.1 and later) based on the 3D
+ structure.
+ For proteins without ligands both version should
+ produce the same result.
+ """
+
+ # Url for the package's homepage.
+ homepage = "http://propka.org/"
+ pypi = "propka/propka-3.4.0.tar.gz"
+
+ # List of GitHub accounts to
+ # notify when the package is updated.
+ maintainers = ['richtesn', 'thielblz']
+
+ version('3.4.0', sha256='f19c2e145faa7eab000ce056a9058b8a30adba6970705047bb4fb7ba7570b020')
diff --git a/spack.yaml b/spack.yaml
index a0cd85df..4cbf71b5 100644
--- a/spack.yaml
+++ b/spack.yaml
@@ -53,6 +53,7 @@ spack:
- py-lfpy@2.2.6
- py-elephant
- py-frites
+ - py-propka
#- py-snudda
#- biobb-common
#- biobb-md
--
GitLab