sponge-test 1.3.1

A Python package to do the unit test for SPONGE

Installation

.. code:: bash

pip install sponge-test

Usage

Command Line

.. code:: bash

sponge-test [options]

For example::

sponge-test -s -v -k rmsd

Python Script

There are 6 built-in systems

1. water
2. H2O2
3. dipeptide
4. ala12
5. bad_water
6. bad_dipeptide

For each system, there are two attributes named "prefix" and "description".

.. code:: python

from sponge_test import water
import os
print(water.prifix, water.description)
assert os.system(f"SPONGE -default_in_file_prefix {water.prefix}") == 0