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#### PyBILT is a Python toolkit developed to analyze molecular simulation trajectories of lipid bilayers systems. The toolkit includes a variety of analyses from various lipid bilayer molecular simulation publications.
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# Install
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### Core dependencies
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PyBILT has the following core dependencies:
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**PyBILT** has the following core dependencies:
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*[MDAnalysis](https://www.mdanalysis.org/)
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*[NumPy](http://www.numpy.org/)
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*[SciPy](https://www.scipy.org/)
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*[future](http://python-future.org/)
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### Python version support
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The pybilt package has been tested using [Anaconda Python](https://www.anaconda.com/) 2.7, 3.6, and 3.7.
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The `pybilt` package has been tested using [Anaconda Python](https://www.anaconda.com/) 2.7, 3.6, and 3.7.
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#### Sunsetting of Python 2
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Please be aware that Python 2 is scheduled to be sunset on January 1 2020. You can read about it here: [https://www.python.org/doc/sunset-python-2/](https://www.python.org/doc/sunset-python-2/)
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Parallel to the sunsetting of Python 2 many open source packages are also dropping support for Python 2 ([https://python3statement.org/](https://python3statement.org/)), including some of PyBILT's core dependencies. As such, after January 1, 2020, PyBILT will also likely sunset its support for Python 2.7.
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Parallel to the sunsetting of Python 2 many open source packages are also dropping support for Python 2 ([https://python3statement.org/](https://python3statement.org/)), including some of **PyBILT**'s core dependencies. As such, after January 1, 2020, **PyBILT** will also likely sunset its support for Python 2.7.
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### pip install
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You can install the latest version of the `pybilt` package using `pip` sourced from the GitHub repo:
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The following software is not required for the basic operation of **PyBILT**, but provides extra capabilities and features when installed.
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#### pytest
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The pybilt test suite is designed to be run with [pytest](https://docs.pytest.org/en/latest/), so if you want to run the tests then you will need to install pytest.
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The `pybilt` test suite is designed to be run with [pytest](https://docs.pytest.org/en/latest/), so if you want to run the tests then you will need to install pytest.
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#### Jupyter
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PyBILT comes with a set of [Jupyter IPython notebooks](./jupyter_notebooks) which supplement the doc pages. If you want to run these notebooks locally then you will need to intall [Jupyter](https://jupyter.org/) (or at least the IPython kernel).
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**PyBILT** comes with a set of [Jupyter IPython notebooks](./jupyter_notebooks) which supplement the doc pages. If you want to run these notebooks locally then you will need to intall [Jupyter](https://jupyter.org/) (or at least the IPython kernel).
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Note that the notebooks have not been updated for Python 3 yet.
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@@ -136,7 +137,7 @@ analysis type. See the [documentation](https://pybilt.readthedocs.io/en/latest/b
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that can be computed from functions in the other modules.
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e.g. mean squared displacement and area per lipid.
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## Docs
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Visit the PyBILT docs on [Read the Docs](http://pybilt.readthedocs.io/en/latest/index.html).
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Visit the **PyBILT** docs on [Read the Docs](http://pybilt.readthedocs.io/en/latest/index.html).
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Docs can also be viewed offline/locally by opening the [PyBILT/docs/build/html/index.html](docs/build/html/index.html) file from the
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repo in a web browser; however, this build of the docs is not updated often.
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@@ -152,15 +153,15 @@ usage (these have not been updated/tested for/with python 3 yet); updates and mo
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To report problems or bugs please open a
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[GitHub Issue](https://github.com/LoLab-VU/PyBILT/issues). Additionally, any
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comments, suggestions, or feature requests for PyBILT can also be submitted as
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comments, suggestions, or feature requests for **PyBILT** can also be submitted as
If you would like to contribute directly to PyBILT's development please
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+
If you would like to contribute directly to **PyBILT**'s development please
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1. Fork the repo (https://github.com/LoLab-VU/PyBILT/fork)
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2. Create a new branch for your feature (git checkout -b feature/foo_bar)
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3. Create test code for your feature
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# Citing
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If you use the **PyBILT** software as a part of your research, please cite the GitHub repo.
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If you use the **PyBILT** software as a part of your research, please cite the its use. You can export the **PyBILT** software citation in your preferred format from its [Zenodo DOI](https://doi.org/10.5281/zenodo.3426128) entry.
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Also, please cite the following references as appropriate for scientific/research software used with/via **PyBILT**:
#### PyBILT is a Python toolkit developed to analyze molecular simulation trajectories of lipid bilayers systems. The toolkit includes a variety of analyses from various lipid bilayer molecular simulation publications.
@@ -31,7 +32,7 @@ The analyses include:
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# Install
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### Core dependencies
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PyBILT has the following core dependencies:
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**PyBILT** has the following core dependencies:
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*[MDAnalysis](https://www.mdanalysis.org/)
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*[NumPy](http://www.numpy.org/)
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*[SciPy](https://www.scipy.org/)
@@ -41,11 +42,11 @@ PyBILT has the following core dependencies:
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*[future](http://python-future.org/)
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### Python version support
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The pybilt package has been tested using [Anaconda Python](https://www.anaconda.com/) 2.7, 3.6, and 3.7.
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The `pybilt` package has been tested using [Anaconda Python](https://www.anaconda.com/) 2.7, 3.6, and 3.7.
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#### Sunsetting of Python 2
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Please be aware that Python 2 is scheduled to be sunset on January 1 2020. You can read about it here: [https://www.python.org/doc/sunset-python-2/](https://www.python.org/doc/sunset-python-2/)
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-
Parallel to the sunsetting of Python 2 many open source packages are also dropping support for Python 2 ([https://python3statement.org/](https://python3statement.org/)), including some of PyBILT's core dependencies. As such, after January 1, 2020, PyBILT will also likely sunset its support for Python 2.7.
49
+
Parallel to the sunsetting of Python 2 many open source packages are also dropping support for Python 2 ([https://python3statement.org/](https://python3statement.org/)), including some of **PyBILT**'s core dependencies. As such, after January 1, 2020, **PyBILT** will also likely sunset its support for Python 2.7.
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### pip install
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You can install the latest version of the `pybilt` package using `pip` sourced from the GitHub repo:
@@ -74,10 +75,10 @@ The core dependencies will be automatically installed.
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The following software is not required for the basic operation of **PyBILT**, but provides extra capabilities and features when installed.
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#### pytest
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-
The pybilt test suite is designed to be run with [pytest](https://docs.pytest.org/en/latest/), so if you want to run the tests then you will need to install pytest.
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+
The `pybilt` test suite is designed to be run with [pytest](https://docs.pytest.org/en/latest/), so if you want to run the tests then you will need to install pytest.
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#### Jupyter
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PyBILT comes with a set of [Jupyter IPython notebooks](./jupyter_notebooks) which supplement the doc pages. If you want to run these notebooks locally then you will need to intall [Jupyter](https://jupyter.org/) (or at least the IPython kernel).
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+
**PyBILT** comes with a set of [Jupyter IPython notebooks](./jupyter_notebooks) which supplement the doc pages. If you want to run these notebooks locally then you will need to intall [Jupyter](https://jupyter.org/) (or at least the IPython kernel).
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Note that the notebooks have not been updated for Python 3 yet.
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@@ -136,7 +137,7 @@ analysis type. See the [documentation](https://pybilt.readthedocs.io/en/latest/b
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that can be computed from functions in the other modules.
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e.g. mean squared displacement and area per lipid.
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## Docs
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Visit the PyBILT docs on [Read the Docs](http://pybilt.readthedocs.io/en/latest/index.html).
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Visit the **PyBILT** docs on [Read the Docs](http://pybilt.readthedocs.io/en/latest/index.html).
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Docs can also be viewed offline/locally by opening the [PyBILT/docs/build/html/index.html](docs/build/html/index.html) file from the
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repo in a web browser; however, this build of the docs is not updated often.
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@@ -152,15 +153,15 @@ usage (these have not been updated/tested for/with python 3 yet); updates and mo
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To report problems or bugs please open a
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[GitHub Issue](https://github.com/LoLab-VU/PyBILT/issues). Additionally, any
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-
comments, suggestions, or feature requests for PyBILT can also be submitted as
156
+
comments, suggestions, or feature requests for **PyBILT** can also be submitted as
If you would like to contribute directly to PyBILT's development please
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+
If you would like to contribute directly to **PyBILT**'s development please
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1. Fork the repo (https://github.com/LoLab-VU/PyBILT/fork)
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2. Create a new branch for your feature (git checkout -b feature/foo_bar)
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3. Create test code for your feature
@@ -186,7 +187,7 @@ This project is licensed under the MIT License - see the [LICENSE](LICENSE) file
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# Citing
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If you use the **PyBILT** software as a part of your research, please cite the GitHub repo.
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+
If you use the **PyBILT** software as a part of your research, please cite the its use. You can export the **PyBILT** software citation in your preferred format from its [Zenodo DOI](https://doi.org/10.5281/zenodo.3426128) entry.
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Also, please cite the following references as appropriate for scientific/research software used with/via **PyBILT**:
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