export PYTHONHOME=/usr/bin/python (so the distribution's python)

Dear Phenix developers, This is a feedback from a previous post started a long time ago when I was trying to install the rosetta interface for phenix in Centos 7. As a reminder, I could compile Rosetta with './scons.py -j8' without problem but rosetta.build_phenix_interface exited with an error message related to python. I had given up for some time but I tried again today with more luck. setting up PYTHONHOME as previously suggested was breaking something: which python /usr/bin/python python -c "import site" returns no error python -c "import site" returns "no module named site" unset PYTHONHOME python -c "import site" returns no error message. adding the path to my local PYTHON with export PATH=/where my local Python 2.7 is/bin/:$PATH was the correct fix and I could finally run rosetta.build_phenix_interface without errors. Cheers Ludovic. On Sep 28, 2015, at 3:24 AM, [email protected] wrote:

Message: 8 Date: Thu, 24 Sep 2015 16:43:40 +0200 From: ludovic Pecqueur To: Paul Adams Cc: [email protected] Subject: Re: [phenixbb] Rosetta refine compilation issue Centos 7 Message-ID: <[email protected]> Content-Type: text/plain; charset=us-ascii

Hi Paul, Nigel,

Thank you for the suggestion.

I tried to set PYTHONHOME with export PYTHONHOME=/usr/bin/python or export PYTHONHOME=to PHENIX's python or export PYTHONHOME=to a local python compiled from source that I use to compile programs like Pymol

to no avail, I get the same error message.

As I can compile Rosetta without phenix using : ./scons.py -j6 mode=release bin, do you think the problem could reside in the way rosetta.build_phenix_interface works?

Cheers,

Ludovic.

On Sep 23, 2015, at 11:09 PM, Paul Adams wrote:

...

Hi Ludovic,

the problems seem to occur when scons is called to compile Rosetta. I notice that the scons.py file uses the python that appears first in your path (#! /usr/bin/env python). Is it possible that this is a python that is broken in some way?

Cheers, Paul

...

On Sep 23, 2015, at 9:11 AM, ludovic Pecqueur wrote:

Dear Developers,

I have a fresh Centos 7 system and after installing Phenix I wanted to compile the Rosetta.refine module. (Rosetta from source version 2015.31.58019)

I have succesfully compiled Rosetta but when I try to build the dedicated Rosetta for Rosetta_refine with rosetta.build_phenix_interface after setting up PHENIX_ROSETTA_PATH and ROSETTA3_DB I get the following error message:

[XXX@...]$ rosetta.build_phenix_interface nproc=6 False scons: Reading SConscript files ... Running versioning script ... Done. (0.1 seconds) Could not find platform independent libraries <prefix> Could not find platform dependent libraries Consider setting $PYTHONHOME to <prefix>[:] ImportError: No module named site CalledProcessError: Command '['./update_options.sh']' returned non-zero exit status 1: File "/usr/local/PROGRAMS/ROSETTA/PHENIX_Rosetta_refine/main/source/SConstruct", line 172: main() File "/usr/local/PROGRAMS/ROSETTA/PHENIX_Rosetta_refine/main/source/SConstruct", line 163: SConscript("SConscript", "build") File "/usr/local/PROGRAMS/ROSETTA/PHENIX_Rosetta_refine/main/source/external/scons-local/scons-local-2.0.1/SCons/Script/SConscript.py", line 614: return method(*args, **kw) File "/usr/local/PROGRAMS/ROSETTA/PHENIX_Rosetta_refine/main/source/external/scons-local/scons-local-2.0.1/SCons/Script/SConscript.py", line 551: return _SConscript(self.fs, *files, **subst_kw) File "/usr/local/PROGRAMS/ROSETTA/PHENIX_Rosetta_refine/main/source/external/scons-local/scons-local-2.0.1/SCons/Script/SConscript.py", line 260: exec _file_ in call_stack[-1].globals File "/usr/local/PROGRAMS/ROSETTA/PHENIX_Rosetta_refine/main/source/SConscript", line 28: subprocess.check_call(["./update_options.sh"]) File "/usr/local/PROGRAMS/XTAL/PHENIX/phenix-1.10-2155/base/lib/python2.7/subprocess.py", line 540: raise CalledProcessError(retcode, cmd).

If you have any idea of what could cause the problem, I would welcome any suggestions. I updated Phenix and I could compile phenix.rosetta_refine without problems on Centos 6.7.

Thank you very much for your time and help.

Kind regards,

Ludovic.

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-- Paul Adams Interim Division Director, Molecular Biophysics & Integrated Bioimaging, Lawrence Berkeley Lab Division Deputy for Biosciences, Advanced Light Source, Lawrence Berkeley Lab Adjunct Professor, Department of Bioengineering, U.C. Berkeley Vice President for Technology, the Joint BioEnergy Institute Laboratory Research Manager, ENIGMA Science Focus Area

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Message: 9 Date: Mon, 28 Sep 2015 01:21:21 +0000 (UTC) From: Smith Lee To: PHENIX User Mailing List Subject: [phenixbb] on Phenix10 Message-ID: <[email protected]> Content-Type: text/plain; charset="utf-8"

Dear All, With the EM cryo data, I have compared the function of phenix.real_space_refine of Phenix10 and Phenix1.9-1692. For the Ramachandran favored, the new version is about 90%, the old version is about 92%. For the clashscore by Molprobity, the new version is about 30, the old version is about 20. Molprobity indicated the clashing atoms were systematically existing in the whole molecule, rather than on specific parts of the protein which may be indication of bad modelling. Clearly the clashscore of 30 is unacceptable. Will you please give some advise on how to improve the function of new version of Phenix, considering adding H was not suitable as for the resolution was poorer than 4.0 A? Smith