@@ -38,11 +38,15 @@ If you find PyCGTOOL useful, please cite our JCIM paper (https://doi.org/10.1021
...
@@ -38,11 +38,15 @@ If you find PyCGTOOL useful, please cite our JCIM paper (https://doi.org/10.1021
## Install
## 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
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
### MDTraj on macOS
On some versions macOS, with some versions of the Clang compiler, MDTraj may fail to load GROMACS XTC simulation trajectories.
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))
...
@@ -91,15 +95,17 @@ James Graham ([@jag1g13](https://github.com/jag1g13))
## Contributing
## 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
poetry install
```
```
This will install PyCGTOOL in editable mode (similar to `pip install -e .`) along with all the necessary runtime and development dependencies.
This will result in an editable mode install (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`).
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.