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Update executable script name.

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

Updated additional information in setup.py
This commit is contained in:
Nathan Baker
2020-06-18 08:57:12 -07:00
parent 573b38db38
commit 7a25ec6598
3 changed files with 12 additions and 10 deletions
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10
README.md
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@@ -45,7 +45,7 @@ Installation is also possible with
python setup.py install --user 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 as configured for setuptools, for instance `~/.local/bin` while
python setup.py install --user --install-scripts ~/bin 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 PROPKA can be used either as a module or via the installed script; i.e., either
propka32 propka3
or or
@@ -66,15 +66,15 @@ works for invoking PROPKA.
A brief list of available options can be obtained by running PROPKA with no options: 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: 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., 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) ## Testing (for developers)

4
scripts/propka32.py → scripts/propka3.py
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@@ -3,12 +3,12 @@
This is the original propka script. However, this distribute-based This is the original propka script. However, this distribute-based
installation moved the main() function into propka.run.main and just 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. script. You should not need to use this script.
(Also note that there can be import problems because the script name (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 is the same as the module name; that's why the new script is called
`propka32`.) `propka3`.)
""" """
from propka.lib import loadOptions from propka.lib import loadOptions
from propka.input import read_parameter_file, read_molecule_file from propka.input import read_parameter_file, read_molecule_file

8
setup.py
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@@ -6,7 +6,7 @@ from setuptools import setup, find_packages
VERSION = "3.2.0" VERSION = "3.2.0"
setup( setup(
name="PROPKA", name="propka",
version=VERSION, version=VERSION,
description="Heuristic pKa calculations with ligands", long_description=""" description="Heuristic pKa calculations with ligands", long_description="""
PROPKA predicts the pKa values of ionizable groups in proteins (version 3.0) and 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="Jan H. Jensen",
author_email="jhjensen@chem.ku.dk", author_email="jhjensen@chem.ku.dk",
maintainer="Nathan Baker",
maintainer_email="nathanandrewbaker@gmail.com",
license="LGPL v2.1", license="LGPL v2.1",
url="http://propka.org", url="http://propka.org",
keywords="science", keywords="science",
@@ -45,9 +47,9 @@ See http://propka.org/ for the PROPKA web server.
], ],
packages=find_packages(exclude=['scripts']), packages=find_packages(exclude=['scripts']),
package_data={'propka': ['*.dat', '*.cfg', '*.json']}, 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, zip_safe=True,
python_requires='>=3.5', python_requires='>=3.5',
tests_require=["pandas", "numpy"], tests_require=["pandas", "numpy", "pytest"],
test_suite="tests", test_suite="tests",
) )