A Python package to do the unit test for SPONGE
Project description
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
- water
- H2O2
- dipeptide
- ala12
- bad_water
- 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
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sponge-test-1.3.1.tar.gz
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