KEYWORDS: CORE_CONCEPTS GENERAL
See also the Rosetta build/install documentation here.
For any academic or commercial use, you need to request a license. Obtaining a license is free for academic users. After you obtained the license, you can download Rosetta. Make sure you download the version corresponding to the license you have. When you click, you can see the latest numbered release as well as several weekly releases. Numbered releases (since Rosetta3.6) are simply weekly releases that have been specially labeled - all weekly releases pass the same suite of tests that the numbered releases do.
For many version, we offer both a source and a binary version. The binary version may allow you to skip the compilation stage, but are more limited in the platforms on which they work. The "source" distribution should be useful on all platforms on which Rosetta can run. (If you're interested in noncanonical amino acids, download the NCAA rotamer libraries as well.)
The downloaded file is in form of tar archive with .tgz extension. In a linux or mac, you can untar/uncompress the file by either double clicking on it or run this command in your terminal:
> tar -xvzf rosetta[releasenumber].tar.gz
Open the file that you unzipped and navigate through the folders: Rosetta -> main -> source or use the following bash command:
> cd rosetta*/main/source
If you downloaded the source bundle, you can see that the bin/ directory is currently empty. In order to be able to run Rosetta, you need to first compile the code.
To compile Rosetta you need a C++ compiler. Rosetta developers typically use GCC or Clang, although other standard-compliant compilers can be used. (See Install a complier for more information on installing a compiler.)
Rosetta uses SCons as a build system. While Scons is available as a separate download, the Rosetta download includes a version, which is the recommended version to use in compiling Rosetta.
Now you can build Rosetta using this general command line (make sure you are in the source folder)
> ./scons.py -j <number_of_cores_to_use> mode=release bin
-j is indicating how many cores you want to use. This number depends on your computer. For example the command below uses 20 cores to build:
> ./scons.py -j 20 mode=release bin
Expect a long time for the compilation to finish, several hours on one core.
Now look at your source folder. There are several new folders in it, including bin. You can now run Rosetta!
As you noticed, the command you ran had a "mode" option and that you mentioned "bin" specifically. There are several other flags and modes that you can use to build certain parts or features.
specifying which parts to build
For example the code below compiles only the rosetta_scripts application in MPI format and release mode using 5 cores:
> ./scons.py -j 5 mode=release bin/rosetta_scripts.mpi.linuxgccrelease extras=mpi
NOTE when you build with different extras, the extension will change. For example if you use extras=mpi, you use rosetta_scripts.mpi.linuxgccrelease instead of rosetta_scripts.default.linuxgccrelease
> ./scons.py -j 10 mode=release bin cxx=clang cxx_ver=4.5
If you are interested in working with Rosetta code, you can build Rosetta using the Rosetta Xcode project. You can use it to build, run, debug, browse, and edit the source code. You can find the instructions on how to use Xcode to build Rosetta here.
PyRosetta is an interactive Python-based interface to Rosetta, allowing users to create custom molecular modeling algorithms with Rosetta sampling and scoring functions using Python scripting. PyRosetta was written for Python 2.6. You can follow instructions to download and install PyRosetta here and here.
As part of the XSEDE initiative, the TACC/Stampede cluster has Rosetta and PyRosetta centrally installed for authorized users.
For Macs, install the XCode development packages. Even though you won't be compiling Rosetta through XCode, installing it will also install a compiler. (Clang, for recent versions of MacOS.)
For Linux, you will want to install the compiler package from your package management system. For Ubuntu and similar systems, the package "build-essential" can be installed with a command like
sudo apt-get install build-essential.
Please check the Rosetta build documentation for details on common errors that will come up during installation and how to deal with them.