From 435e9adaf2d0965c3721a711f47abd02faa754de Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Niels=20M=C3=BCller?= Date: Thu, 17 Mar 2016 10:17:44 +0100 Subject: [PATCH] Basic readme with instructions for installation. --- README.md | 32 ++++++++++++++++++++++++++++++++ 1 file changed, 32 insertions(+) create mode 100644 README.md diff --git a/README.md b/README.md new file mode 100644 index 0000000..251933f --- /dev/null +++ b/README.md @@ -0,0 +1,32 @@ +# Pygmx + +A Cython wrapper for the shared library of `GROMACS 5.1`. + +## Installation + +Pygmx requires some python packages and an installation of `GROMACS 5.1`. + +### Python requirements + +* Cython +* NumPy + +### Gromacs installation + +The shared library of `GROMACS 5.1`and 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`. + +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). + +### Installing pygmx + +When the requirements are met, the installation should be easy. +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.