Rosetta installation remarks:
As of July 2024, phenix 1.21 exists, and also Rosetta 3.14. These do not work together , as phenix/1.21.1 misses a file called command_line.py , which is existent in phenix 1.20 and is required for Rosetta. Also the compilation of phenix+Rosetta fails on RH7, so def needs to be done on RH8 nodes (Ra) and Rosetta 3.14 fails during compilation. --> check for new phenix releases if the compatabilty with Rosetta latest release was tested etc .
As a result, phenix/1.20 plus Rosetta 3.13 is used. (July 2024)
The installation of Rosetta +phenix requires a fully functional new phenix installation. A phenix command is run after the installation of Rosetta that builds the interface between the two:
- Install phenix ( see phenix )
- Install Rosetta as usual (see Pmodules MX Rosetta build script)
- copy the site.settings file into the correct folder as described in "NOTE: On linux, if you are using GCC 5.1 or later (Ubuntu 16.04 or later), there is an ABI change that requires an additional flag to allow linking between our CentOS 6 binary build and Rosetta. To apply this flag, copy this site.settings file to ${PHENIX_ROSETTA_PATH}/main/source/tools/build/site.settings before running this final step" "(https://phenix-online.org/documentation/reference/rosetta_install.html)
- then run the command
rosetta.build_phenix_interface nproc=10
- run rosetta.run_tests to test it.
IMPORTANT, both phenix and rosetta need to have the same file permisssions /owner as described in the phenix readme. In both cases the recommendation is to do it as -adm account on /afs/psi.ch/group/HPCE/user/xxx and then run the installation from there (RH8 needed, RA therefore )