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updated README for install instructions, setup.py installs are deprecated

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Markus Rosenstihl
2025-05-23 22:19:52 +02:00
parent 03d25a44f0
commit 4bad380151
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README.md
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@ -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'