IPKM/python-pygmx
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Updated readme.

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Niels Müller
2016-06-27 15:28:26 +02:00
parent ac6681cc47
commit 00e0279948
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README.md
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@@ -8,11 +8,15 @@ Pygmx requires some python packages and an installation of GROMACS 5.1.
### Python requirements ### Python requirements
Pygmx needs mainly two python packages to be installed, which are available in any major Python distribution.
* Cython * Cython
* NumPy * NumPy
### Gromacs installation ### Gromacs installation
Pygmx requires the shared library and header files of Gromacs 5.1 or higher to be installed.
#### Using a module #### Using a module
If gromacs is installed as a module in your system, run If gromacs is installed as a module in your system, run
@@ -20,10 +24,10 @@ If gromacs is installed as a module in your system, run
module load gromacs/5.1 module load gromacs/5.1
and skip to the section *Installing pygmx*. and skip to the section *Installing pygmx*.
Note that on the AG Vogel intranet pygmx is available through the module `mdevaluate`.
#### Through package manager #### Through package manager
Pygmx requires the shared library and header files of Gromacs 5.1 or higher to be installed.
On many Unix distributions Gromacs may be installed through the package manager. On many Unix distributions Gromacs may be installed through the package manager.
The required packages, which provide the headers, are usually named `gromacs-devel` or `gromcas-dev`. The required packages, which provide the headers, are usually named `gromacs-devel` or `gromcas-dev`.
@@ -42,3 +46,9 @@ Navigate to the top folder of the repository and run the command
python setup.py install python setup.py install
This builds the cython modules and installs them into the local python distribution. This builds the cython modules and installs them into the local python distribution.
To check if everyting works run
python -c 'import pygmx'
If this raises an error that refers to `libgromacs.so`, this means the Gromacs library could not be found.
Make sure it is either in a standard location or `LD_LIBRARY_PATH` is set correctly.