Merge pull request #12 from dprada/main

Adding tests

.gitignore

@@ -1,13 +1,119 @@
-__pycache__/*
-*/__pycache__/*
+# Byte-compiled / optimized / DLL files
+__pycache__/
+*.py[cod]
+*$py.class
+
+# C extensions
 *.so
-*.pyc
+
+# Distribution / packaging
+.Python
+env/
+build/
+develop-eggs/
+dist/
+downloads/
+eggs/
+.eggs/
+lib/
+lib64/
+parts/
+sdist/
+var/
+wheels/
+*.egg-info/
+.installed.cfg
+*.egg
+
+# PyInstaller
+#  Usually these files are written by a python script from a template
+#  before PyInstaller builds the exe, so as to inject date/other infos into it.
+*.manifest
+*.spec
+
+# Installer logs
+pip-log.txt
+pip-delete-this-directory.txt
+
+# Unit test / coverage reports
+htmlcov/
+.tox/
+.coverage
+.coverage.*
+.cache
+.pytest_cache
+nosetests.xml
+coverage.xml
+*.cover
+.hypothesis/
+
+# Translations
+*.mo
+*.pot
+
+# Django stuff:
+*.log
+local_settings.py
+
+# Flask stuff:
+instance/
+.webassets-cache
+
+# Scrapy stuff:
+.scrapy
+
+# Sphinx documentation
+docs/_build/
+
+# PyBuilder
+target/
+
+# Jupyter Notebook
+.ipynb_checkpoints
+
+# pyenv
+.python-version
+
+# celery beat schedule file
+celerybeat-schedule
+
+# SageMath parsed files
+*.sage.py
+
+# dotenv
+.env
+
+# virtualenv
+.venv
+venv/
+ENV/
+
+# Spyder project settings
+.spyderproject
+.spyproject
+
+# Rope project settings
+.ropeproject
+
+# mkdocs documentation
+/site
+
+# mypy
+.mypy_cache/
+
+# profraw files from LLVM? Unclear exactly what triggers this
+# There are reports this comes from LLVM profiling, but also Xcode 9.
+*profraw
+
+
+# Temp included
 INSTALL.log
-*.egg-info/*
 record.txt
-*.ipynb_checkpoints
 /docs/api/_autosummary
 *.mod
-dist/*
 *.swp
 
+# In This Library
+devtools/playground/*
+!devtools/playground/README.md
+

NotePad.md

@@ -22,7 +22,7 @@ ver: https://doi.org/10.1002/spe.2926
 
 
 
-Where are simtk.unit, unyt or Pint published?
+Where are openmm.unit, unyt or Pint published?
 
 ## Ideas
 

README.md

@@ -5,14 +5,14 @@ PyUnitWizard
 [![codecov](https://codecov.io/gh/uibcdf/PyUnitWizard/branch/master/graph/badge.svg)](https://codecov.io/gh/uibcdf/PyUnitWizard/branch/master)
 
 
-There are several Python libraries to work with physical quantities in the market, such as pint, unyt or simtk.unit. Imagine that your project or workflow requires the interaction with more than one of these tools, or that you are not sure if you will work with a different quantities library in the future. Wouldn't be having a unique API to work with different forms of physical quantities be a relief? PyUnitWizard just do that. It is the wizard you need in your code to change the form of your quantities with few effort.
+There are several Python libraries to work with physical quantities in the market, such as pint, unyt or openmm.unit. Imagine that your project or workflow requires the interaction with more than one of these tools, or that you are not sure if you will work with a different quantities library in the future. Wouldn't be having a unique API to work with different forms of physical quantities be a relief? PyUnitWizard just do that. It is the wizard you need in your code to change the form of your quantities with few effort.
 
 ## Example
 
 ```ipython
 In [1]: import pyunitwizard as puw
 
-In [2]: puw.configure.load_libraries(['pint', 'simtk.unit'])
+In [2]: puw.configure.load_libraries(['pint', 'openmm.unit'])
    ...: puw.configure.set_default_form('pint')
    ...: puw.configure.set_standard_units(['nm', 'ps', 'kcal', 'mole'])
    ...: 
@@ -31,13 +31,13 @@ Out[6]: <Unit('nanometer / picosecond')>
 In [7]: puw.dimensionality(q)
 Out[7]: {'[L]': 1, '[M]': 0, '[T]': -1, '[K]': 0, '[mol]': 0, '[A]': 0, '[Cd]': 0}
 
-In [8]: q2 = puw.convert(q, to_unit='angstroms/femtoseconds', to_form='simtk.unit')
+In [8]: q2 = puw.convert(q, to_unit='angstroms/femtoseconds', to_form='openmm.unit')
 
 In [9]: print(q2)
 0.025000000000000005 A/fs
 
 In [10]: puw.get_form(q2)
-Out[10]: 'simtk.unit'
+Out[10]: 'openmm.unit'
 
 In [11]: puw.compatibility(q, q2)
 Out[11]: True
@@ -49,7 +49,7 @@ q3 is now a pint quantity expressed in nanometer / picosecond.
 ```
 
 ## Units Python libraries
-- [simtk.unit](https://github.com/openmm/openmm/tree/master/wrappers/python/simtk/unit)
+- [openmm.unit](https://github.com/openmm/openmm/tree/master/wrappers/python/simtk/unit)
 - [Pint](https://pint.readthedocs.io/en/stable/)
 - [unyt](https://unyt.readthedocs.io/en/stable/)
 

devtools/playground/README.md

@@ -0,0 +1,3 @@
+Any file in this directory will be ignored by git. Jupyter notebook to play with MolSysMT and to
+locally test any thing can be placed here.
+