diff --git a/README.md b/README.md index 441c694c81cf4b36308372c0c5aabe33f812d8b8..e8ea18103be72f6d6dd55ba9fa77a8592dc204f9 100644 --- a/README.md +++ b/README.md @@ -1,8 +1,8 @@ # PyCGTOOL [](LICENSE) -[](https://github.acom/jag1g13/pycgtool/actions) -[](http://pycgtool.readthedocs.io/en/master/?badge=dev) +[](https://github.com/jag1g13/pycgtool/actions) +[](http://pycgtool.readthedocs.io/en/dev) [](https://doi.org/10.5281/zenodo.598143) [](https://pypi.python.org/pypi/pycgtool/) [](https://pepy.tech/project/pycgtool) @@ -38,11 +38,15 @@ If you find PyCGTOOL useful, please cite our JCIM paper (https://doi.org/10.1021 ## Install -PyCGTOOL requires Python 3.6 or higher and may be installed using pip: +PyCGTOOL requires Python 3.6 or higher and may be installed using `pip`: ``` pip install pycgtool ``` +Alternatively, you may download a pre-packaged version for your operating system from the [releases page](https://github.com/jag1g13/pycgtool/releases) on GitHub. +These pre-packaged versions include all dependencies and should be suitable in cases where you cannot install packages with `pip`. +**Warning**: This installation method is not extensively tested - installing via `pip` should be prefered in most cases. + ### MDTraj on macOS On some versions macOS, with some versions of the Clang compiler, MDTraj may fail to load GROMACS XTC simulation trajectories. @@ -91,15 +95,17 @@ James Graham ([@jag1g13](https://github.com/jag1g13)) ## Contributing -If you experience problems using PyCGTOOL or wish to see a new feature added please [open an issue](https://github.com/jag1g13/pycgtool/issues/new) or submit a PR. +If you experience problems using PyCGTOOL or wish to see a new feature added please [open an issue](https://github.com/jag1g13/pycgtool/issues/new). -To help develop PyCGTOOL, you can create a fork of this repository, clone your fork and install PyCGTOOL using: +To help develop PyCGTOOL, you can create a fork of this repository, clone your fork and install PyCGTOOL in development mode using [Poetry](https://python-poetry.org/): ``` poetry install ``` -This will install PyCGTOOL in editable mode (similar to `pip install -e .`) along with all the necessary runtime and development dependencies. -The Makefile at the root of the repository contains targets for running unit and integration tests (`make test`) and linting (`make lint`). +This will result in an editable mode install (similar to `pip install -e .`) along with all the necessary runtime and development dependencies. +Testing and linting is handled by [Tox](https://tox.readthedocs.io/en/latest/) - use `tox` to run the full test suite and linter as they are configured in the Continuous Integration pipeline. + +When you're ready for your work to be merged, please submit a Pull Request. ## License