rcps-buildscripts Install Request: Schrödinger Maestro (via personal email)

Application: Schrödinger Maestro

Link: https://www.schrodinger.com/products/maestro

Cluster: Michael/Myriad/Kathleen

Description: Maestro is a suite of tools for doing molecular docking. It has a GUI (which uses QT) but can submit jobs into a cluster.

License: There are two license options - The ARUK DDI here at UCL has licenses, and there's a free Academic license which I'm using to test.

Ticket number: personal email

I got it to start in a container with GUI stuff - it needs:

INFO: This system was identified as "rhel".
required_packages for your platform are: fontconfig libX11 libxkbcommon-x11 xcb-util-renderutil libglvnd-egl libglvnd-opengl libxkbcommon
fontconfig-2.13.0-4.3.el7.x86_64
fontconfig-2.13.0-4.3.el7.i686
libX11-1.6.7-2.el7.x86_64
libX11-1.6.7-2.el7.i686
package libxkbcommon-x11 is not installed
package xcb-util-renderutil is not installed
libglvnd-egl-1.0.1-0.8.git5baa1e5.el7.x86_64
libglvnd-opengl-1.0.1-0.8.git5baa1e5.el7.x86_64
libxkbcommon-0.7.1-3.el7.x86_64
(libxkbcommon-x11 xcb-util-renderutil) is/are required package/s to use Schrödinger suite. Please install them using:
        sudo yum install libxkbcommon-x11 xcb-util-renderutil

Which would need to be added to the image. I'm currently experimenting to see if I can make it work with those packages in modules.

So there are three options:

Install the missing libs in the image
Install it in a singularity container - this will cause problems for job submission
Get it to work with important libraries in modules

Obviously, in increasing order of difficulty, decreasing order of neatness.

Mar 31 '23 15:03 owainkenwayucl

Another option might be for users to run the application on their desktop and submit into the scheduler a la MATLAB - this will be easier once the ACFS is up as they can then mount the filesystem.

Mar 31 '23 15:03 owainkenwayucl

Without the packages installed, this is the error - googling this is also a thing with another Schrödinger product, PyMol which may be easier to find docs for:

Myriad [login12] ~ :) > $SCHRODINGER/maestro -SGL

**************************************************************
Maestro Molecular Modeling Interface
Maestro is a product of Schrödinger, Inc.
Legal notices can be viewed by clicking Help->About Maestro
**************************************************************
qt.qpa.plugin: Could not load the Qt platform plugin "xcb" in "" even though it was found.
This application failed to start because no Qt platform plugin could be initialized. Reinstalling the application may fix this problem.

Available platform plugins are: linuxfb, minimal, offscreen, vkkhrdisplay, vnc, xcb.

Fatal Python error: Aborted

Current thread 0x00007f9dbfb0b740 (most recent call first):
  File "/home/uccaoke/Applications/Maestro/internal/lib/python3.8/site-packages/schrodinger/utils/qapplication.py", line 121 in get_application
  File "/lustre/home/uccaoke/Applications/Maestro/maestro-v13.5/bin/Linux-x86_64/startup.py", line 1063 in show_fatal_maestro_error
  File "/lustre/home/uccaoke/Applications/Maestro/maestro-v13.5/bin/Linux-x86_64/startup.py", line 1343 in log_and_exit
  File "/home/uccaoke/Applications/Maestro/internal/lib/python3.8/contextlib.py", line 131 in __exit__
  File "/home/uccaoke/Applications/Maestro/internal/lib/python3.8/contextlib.py", line 75 in inner
  File "/home/uccaoke/Applications/Maestro/maestro-v13.5/bin/Linux-x86_64/maestro_launch.py", line 7 in main
  File "/home/uccaoke/Applications/Maestro/maestro-v13.5/bin/Linux-x86_64/maestro_launch.py", line 11 in <module>
Aborted

Mar 31 '23 16:03 owainkenwayucl

(proof it runs in a container)

maestro

Mar 31 '23 16:03 owainkenwayucl

https://xcb.freedesktop.org/

Mar 31 '23 16:03 owainkenwayucl

It looks like it's linked against QT6.

Apr 17 '23 15:04 owainkenwayucl

So, set $QT_DEBUG_PLUGINS to 1 and got a spew of output of which this is most interesting, especially as I the xorg-utils module loaded that I thought provided this...

...
Got keys from plugin meta data QList("xcb")
QFactoryLoader::QFactoryLoader() checking directory path "/lustre/home/uccaoke/Applications/Maestro/internal/bin/platforms" ...
Cannot load library /lustre/home/uccaoke/Applications/Maestro/mmshare-v6.1/lib/Linux-x86_64/qt_plugins/platforms/libqxcb.so: (libxkbcommon-x11.so.0: cannot open shared object file: No such file or directory)
QLibraryPrivate::loadPlugin failed on "/lustre/home/uccaoke/Applications/Maestro/mmshare-v6.1/lib/Linux-x86_64/qt_plugins/platforms/libqxcb.so" : "Cannot load library /lustre/home/uccaoke/Applications/Maestro/mmshare-v6.1/lib/Linux-x86_64/qt_plugins/platforms/libqxcb.so: (libxkbcommon-x11.so.0: cannot open shared object file: No such file or directory)"
qt.qpa.plugin: Could not load the Qt platform plugin "xcb" in "" even though it was found.
This application failed to start because no Qt platform plugin could be initialized. Reinstalling the application may fix this problem.
...