@@ -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.
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@@ -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.