Install Request: Schrödinger Maestro (via personal email)

Open

#518 opened on Mar 31, 2023 38 comments 0 reactions 1 assignee View on GitHub

@owainkenwayucl is already working on this.

Since Mar 31, 2023.

Assessment

This issue has not been assessed yet.

Description

App install

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.

Dominant language: Shell
Stars: 42
Forks: 26
PR merge metrics: No merged PRs in 30d

Contributor guide

No contributing guide indexed for this repository

First steps

Read the whole issue, then the project's contributing guide.
Comment on the issue to say you are picking it up — it saves two people doing the same work.
Fork the repository and make your change on a branch.
Open a pull request that references the issue number.

Similar issues

Update Vish to 1.1.5 Open

package-update

Difficulty 2/5 1-3 hours Newbie friendliness 78/100

oSoWoSo/vOid_Community_repOsitory#144 · 1 comment · Opened Sep 20, 2026
Page request: Add tldr page for ssh_config Open

help wanted new command

Difficulty 2/5 1-3 hours Newbie friendliness 72/100

tldr-pages/tldr#24151 · Opened Sep 20, 2026
PacReq: Rune IDE Open

package request

Difficulty 2/5 1-3 hours Newbie friendliness 68/100

pacstall/pacstall-programs#9402 · Opened Sep 20, 2026
[BUG] ci: the first prefetch-images.sh call runs before shard.txt exists, so it is always a no-op Open

bug github-actions

Difficulty 2/5 1-3 hours Newbie friendliness 82/100

floci-io/floci#3995 · Opened Sep 20, 2026
mingw-w64-ucrt-x86_64-crt update to R420 Open

update-request

Difficulty 2/5 1-3 hours Newbie friendliness 72/100

msys2/MINGW-packages#31768 · Opened Sep 20, 2026

More Shell/Bash issues