45 lines
1.4 KiB
Markdown
45 lines
1.4 KiB
Markdown
# Pygmx
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A Cython wrapper for the shared library of GROMACS 5.1.
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## Installation
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Pygmx requires some python packages and an installation of GROMACS 5.1.
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### Python requirements
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* Cython
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* NumPy
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### Gromacs installation
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#### Using a module
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If gromacs is installed as a module in your system, run
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module load gromacs/5.1
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and skip to the section *Installing pygmx*.
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#### Through package manager
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Pygmx requires the shared library and header files of Gromacs 5.1 or higher to be installed.
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On many Unix distributions Gromacs may be installed through the package manager.
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The required packages, which provide the headers, are usually named `gromacs-devel` or `gromcas-dev`.
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#### Manual build
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To build the shared library manually, follow the [official installation instructions](http://manual.gromacs.org/documentation/5.1.2/install-guide/index.html).
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Make sure to source the `GMXRC` script, which sets the environment variable `LD_LIBRARY_PATH` to the correct location or set this variable manually.
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Don't bother with advanced features like GPU support if the Gromacs installation will only be used for pygmx,
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since the file io functions do not use these features.
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### Installing pygmx
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When the requirements are met, the installation should be easy.
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Navigate to the top folder of the repository and run the command
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python setup.py install
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This builds the cython modules and installs them into the local python distribution.
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