IPKM/python-pygmx
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Cleaned up setup.py & Readme

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Niels Müller
2016-06-16 14:19:27 +02:00
parent cd562c269a
commit e9012cb25b
2 changed files with 53 additions and 63 deletions
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README.md
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@ -21,16 +21,18 @@ If gromacs is installed as a module in your system, run
and skip to the section *Installing pygmx*.
#### Manual setup
#### Through package manager
The shared library of GROMACS 5.1and the corresponding c++ header files need to be present on the system.
If the shared library is installed globally, the environment variable `LD_LIBRARY_PATH` must be set.
The installation process will look for the header files by replacing any `lib` folder
in `LD_LIBRARY_PATH` with `include`.
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.
The required packages, which provide the headers, are usually named `gromacs-devel` or `gromcas-dev`.
If no header files are present, simply pull the submodule `gromacs` in this repository.
To build the shared library, follow the [official installation instructions](http://manual.gromacs.org/documentation/5.1.2/install-guide/index.html),
starting with step 4 (creating a build directory).
#### Manual build
To build the shared library manually, follow the [official installation instructions](http://manual.gromacs.org/documentation/5.1.2/install-guide/index.html).
Make sure to source the `GMXRC` script, which sets the environment variable `LD_LIBRARY_PATH` to the correct location or set this variable manually.
Don't bother with advanced features like GPU support if the Gromacs installation will only be used for pygmx,
since the file io functions do not use these features.
### Installing pygmx
@ -40,13 +42,3 @@ Navigate to the top folder of the repository and run the command
python setup.py install
This builds the cython modules and installs them into the local python distribution.
### Deploy on intranet
For any installed version of mdevaluate modules do:
version=dev # or maybe: version=$(python ../mdevaluate/setup.py --version)
module load gromacs/5.1
module load mdevaluate/$version
python setup.py install --prefix=/autohome/niels/modules/mdevaluate-$version