Contributing to pyMBE

CONTRIBUTING.md

@@ -1,16 +1,17 @@
 # Please contribute to pyMBE!
 
 ## Bug reporting
-If you discover any strange feature or unexpected behaviour of the library, please report it by opening an issue in this Gitlab repository or contacting Dr. Pablo M. Blanco ([email protected]) or any other member of the pyMBE development team.
-Once a ticket is open in Gitlab, we will work to fix the issue as soon as possible.
+If you discover any strange feature or unexpected behaviour of the library, please report it by opening an issue in this GitHub repository or contacting Dr. Pablo M. Blanco ([email protected]) or any other member of the pyMBE development team.
+Once a ticket is open in GitHub, we will work to fix the issue as soon as possible.
 
 ## New contributors
 New developers are welcomed to contribute to extend the functionalities of the pyMBE library. 
-To contribute to the pyMBE library, first one needs to be added as a member of this Gitlab repository.
+To contribute to the pyMBE library, first one needs to be added as a member of this GitHub repository.
 If you want to contribute to the development of the pyMBE library, please contact Dr. Pablo M. Blanco ([email protected])
 
 ## Rules to contribute to pyMBE
-All new features of pyMBE must be developed in a branch of this Gitlab repository and must be reported to a member of the pyMBE development team.
+All new features of pyMBE must be developed in a branch of this GitHub repository and must be reported to a member of the pyMBE development team.
 Any new version of the code must reproduce all the data stored in `reference_data/`. 
 The scripts provided in `tests/` can be used to quickly set-up  simulations with pyMBE to reproduce such data sets.
 All new code will be reviewed by at least one member of the pyMBE development team before being merged into the stable version of the library to ensure that a functional version of the code is always available.
+Class methods are sorted in alphabetical order.

README.md

@@ -9,6 +9,7 @@ pyMBE provides tools to facilitate building up molecules with complex architectu
 - [Pandas](https://pandas.pydata.org/) v1.5.3
 - [Pint-Pandas](https://pypi.org/project/Pint-Pandas/) v0.5
 - [Numpy](https://numpy.org/)
+- [SciPy](https://scipy.org/)
 - [pdoc](https://pdoc.dev/) (for building the docs)
 
 ## Branches
@@ -76,3 +77,16 @@ make tutorial
 
 provided that you have modified the `$ESPResSo_build_path` variable in `Makefile` to match the path where you have built ESPResSo.
 
+### Run the testsuite
+
+To make sure your code is valid, please run the testsuite before submitting your contribution:
+
+```sh
+PYTHONPATH=$(realpath .) make testsuite
+```
+
+When contributing new features, consider adding a unit test in the `testsuite/`
+folder and a corresponding line in the `testsuite` target of the Makefile.
+
+Every contribution is automatically tested in CI using EESSI (https://www.eessi.io)
+and the [EESSI GitHub Action](https://github.com/marketplace/actions/eessi).

requirements.txt

@@ -3,5 +3,6 @@ pandas>=1.5.3
 pint>=0.20.01
 pint-pandas==0.5
 biopandas==0.5.1.dev0
+scipy
 matplotlib
 tqdm