WebMO Support Forum

Adding to the above reply: For a "real" MO calculation done on the WebMO server, the total molecular charge is used and relevant. For the simple Huckel MO calculations done direcetly in the app (or in the editor), without using an external computational chemistry program, the charges are N...

I would have to look into this particular CIF file. Unfortunately the CIF format is extremely complex and hard to implement perfectly. I don't immediately see the issue with this CIF file. I recommend the American Minerologist repository as a source for CIF files: https://rruff.geo.arizona.edu/AMS/a...

In WebMO.install/scripts/setup_win32.pl you can modify the "$apacheDir" directory to "D:/wamp64/bin/apache/". Assuming that D:/wamp64/bin/apache/apache2.4.27 contains normal htdocs and cgi-bin subdirectories, this should work fine.

I'll take a look at this. Hopefully this is just a simple parsing issue.

Lookup : Import By... is for importing a molecule into the editor by name. This works fine (just verified).

Lookup : Databases is for retrieving information for a molecule that is DISPLAYED in the editor (i.e. what did I just draw?!). This is thus greyed out until you draw something.

There should be a file 'run_log' that is written in the job directory. This log is written by WebMO when it tries to execute the Gaussian job itself and will likely contain additional details.

This sounds like a permission issue, with WebMO not being able to write to the appropriate locations on disk. Please run the diagnostic script (diagnose.pl) which is included with the installation files. If you email the resulting output to support@webmo.net, we can take a look.

It looks like these messages are not from systemd but rather from SELinux. SELinux *must* be disabled in order for WebMO to work properly.

# cd /etc/selinux
# vi config
change "SELINUX=enforcing" to "SELINUX=permissive"
# setenforce 0

You are correct. The 'sudo' ooption is not enabled for Shibboleth, because typically Shibboleth users would not map onto local cluster users. (Often for Shibboleth SSO, *all* campus users would have access, which would be unusual for a cluster.) Although not officially supported (tested), and it is ...

"Users can login in via Shibboleth and do basic, non-batch submission work": Since you are logging in via Shibboleth, this suggests that these users do not have corresponding Linux accounts on the clusters. In that case, WebMO will run jobs under the UID under which the WebMO scripts them...