diff --git a/README.md b/README.md index 951f9cc..ff8f03e 100644 --- a/README.md +++ b/README.md @@ -15,7 +15,9 @@ Pygmx needs mainly two python packages to be installed, which are available in a ### Gromacs installation -Pygmx requires the shared library and header files of Gromacs 2018 to be installed. +Pygmx requires the shared library and header files of GROMACS 2018 to be installed. + +Example install scripts are provided. For Debian 12 a patch file is included to be able to compile GROMACS 2018.8. #### Through package manager @@ -33,10 +35,11 @@ since the file io functions do not use these features. When the requirements are met, installing pygmx into the local Python installation can be achieved by navigating to the top folder of the repository and running the command - python setup.py install + pip3 install -r requirements.txt + pip install . This builds the cython modules and installs them into the local python distribution. -To check if everyting works, run the following command from a directory out of the repository +To check if everyting works, run the following command **from a directory outside of the repository** python -c 'import pygmx'