From 7a25ec6598ac01558c5416e104bde5452172d919 Mon Sep 17 00:00:00 2001
From: Nathan Baker <nathanandrewbaker@gmail.com>
Date: Thu, 18 Jun 2020 08:57:12 -0700
Subject: [PATCH] Update executable script name.

Changed script name to propka3 based on https://github.com/jensengroup/propka-3.1/pull/61#discussion_r442326049

Updated additional information in setup.py
---
 README.md                           | 10 +++++-----
 scripts/{propka32.py => propka3.py} |  4 ++--
 setup.py                            |  8 +++++---
 3 files changed, 12 insertions(+), 10 deletions(-)
 rename scripts/{propka32.py => propka3.py} (93%)

diff --git a/README.md b/README.md
index 759a331..8b4712c 100644
--- a/README.md
+++ b/README.md
@@ -45,7 +45,7 @@ Installation is also possible with
 
     python setup.py install --user
 
-will install the `propka32` script in your executable directory,
+will install the `propka3` script in your executable directory,
 as configured for setuptools, for instance `~/.local/bin` while
 
     python setup.py install --user --install-scripts ~/bin
@@ -56,7 +56,7 @@ will install the script in the `bin` subdirectory of your home directory.
 
 PROPKA can be used either as a module or via the installed script; i.e., either
 
-    propka32
+    propka3
 
 or
 
@@ -66,15 +66,15 @@ works for invoking PROPKA.
 
 A brief list of available options can be obtained by running PROPKA with no options:
 
-    propka32
+    propka3
 
 A longer list of options and descriptions is available using the `--help` option:
 
-    propka32 --help
+    propka3 --help
 
 Most users run PROPKA by invoking the program with a PDB file as its argument; e.g.,
 
-    propka32 1hpx.pdb
+    propka3 1hpx.pdb
 
 ## Testing (for developers)
 
diff --git a/scripts/propka32.py b/scripts/propka3.py
similarity index 93%
rename from scripts/propka32.py
rename to scripts/propka3.py
index 0ccdffb..5896ae6 100755
--- a/scripts/propka32.py
+++ b/scripts/propka3.py
@@ -3,12 +3,12 @@
 
 This is the original propka script. However, this distribute-based
 installation moved the main() function into propka.run.main and just
-generates a script called `propka32` from the setup.py installation
+generates a script called `propka3` from the setup.py installation
 script. You should not need to use this script.
 
 (Also note that there can be import problems because the script name
 is the same as the module name; that's why the new script is called
-`propka32`.)
+`propka3`.)
 """
 from propka.lib import loadOptions
 from propka.input import read_parameter_file, read_molecule_file
diff --git a/setup.py b/setup.py
index 506841e..4b10e79 100755
--- a/setup.py
+++ b/setup.py
@@ -6,7 +6,7 @@ from setuptools import setup, find_packages
 VERSION = "3.2.0"
 
 setup(
-    name="PROPKA",
+    name="propka",
     version=VERSION,
     description="Heuristic pKa calculations with ligands", long_description="""
 PROPKA predicts the pKa values of ionizable groups in proteins (version 3.0) and
@@ -31,6 +31,8 @@ See http://propka.org/ for the PROPKA web server.
 """,
     author="Jan H. Jensen",
     author_email="jhjensen@chem.ku.dk",
+    maintainer="Nathan Baker",
+    maintainer_email="nathanandrewbaker@gmail.com",
     license="LGPL v2.1",
     url="http://propka.org",
     keywords="science",
@@ -45,9 +47,9 @@ See http://propka.org/ for the PROPKA web server.
         ],
     packages=find_packages(exclude=['scripts']),
     package_data={'propka': ['*.dat', '*.cfg', '*.json']},
-    entry_points={'console_scripts': ['propka32 = propka.run:main', ]},
+    entry_points={'console_scripts': ['propka3 = propka.run:main', ]},
     zip_safe=True,
     python_requires='>=3.5',
-    tests_require=["pandas", "numpy"],
+    tests_require=["pandas", "numpy", "pytest"],
     test_suite="tests",
     )