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WebMO - Computational chemistry on the WWW
Recent news

WebMO 19.0 is now available for free download!

WebMO 19.0 Pro and Enterprise have a variety of additional features and is available for purchase.

The WebMO app is now available for iOS and Android.

March 31, 2020
WebMO Enterprise

WebMO Enterprise is a commercial add-on to the freeware WebMO computational chemistry package. It features a variety of powerful enhancements that targeted towards users of large computer clusters, and allows WebMO to integrate with existing system-level queuing systems, accounts, authentication methods, and storage.

For more information on WebMO Enterprise pricing or purchasing, you are welcome to contact us at sales@webmo.net.

WebMO Enterprise Features

In addition to the WebMO Pro features, WebMO Enterprise adds the following:

* Interface with existing batch queue system (SLURM, PBS, NQS, Sun Grid Engine, LSF)

* Parallel job support when using PBS queuing system (SLURM, PBS, SGE only)

* Access job results from outside WebMO via a REST interface (e.g. via Python or Jupyter notebooks)

* Organize users by groups for enhanced administrative capabilities

* Integrate with existing system accounts

* Support for external authentication mechanism (PAM, NIS, LDAP, etc.)

* Support for storage of jobs in user home directories

Interface with Existing Batch Queueing System

WebMO Enterprise can interface with an existing batch queuing system (PBS, NQS, Sun Grid Engine, LSF) to run WebMO jobs in harmony with all other jobs on your cluster. This provides the ultimate in power and flexibility, where users can harness the power of large clusters, and yet run their computational chemistry jobs from the convenience of a graphical user interface.

Job id           Name             User             Time Use S Queue
---------------- ---------------- ---------------- -------- - -----
1125.xeon        ljsim1.45        schmidt          96:26:32 R workq
1126.xeon        ljsim1.50        schmidt          96:25:34 R workq
1227.xeon        WebMO_1781       webmo            12:41:37 R workq
1228.xeon        config39         polik                   0 Q workq
1229.xeon        config40         polik                   0 Q workq
1230.xeon        WebMO_1782       webmo                   0 Q workq
Notice how the two WebMO jobs run right alongside other, unrelated jobs in the PBS queueing system.

Parallel Job Support on Multiple Nodes

WebMO Enterprise allows computational chemistry jobs to run in parallel on multiple compute nodes (if supported by the underlying computational chemistry engine) when using the PBS and SGE queuing system.

Access WebMO Results using Python or Jupyter Notebooks via REST

Results from WebMO calculations can be acessed programmatically via the REST interface. Although this can be done from any programming language with http communication capabilities, Python is widely available, very popular, and particularly convenient for this purpose.

WebMO has built-in support for Jupyter Notebooks, which provide an interactive Python programming environment within a web-browser. Python programs can be run that use results calculated by WebMO jobs.


Built-in examples include: accessing results, coordinate scan plots, geometry convergence plots, molecular orbital plots, thermochemistry calculations and plots.

Create Groups of Users

WebMO Enterprise extends the capabilities of the administrator by allow users to be associated together into logical groups, and separately administered by a group administrator. It is thus possible to run several different classes, lecture, or laboratory sections with a single WebMO Enterprise installation. Each user or group of users can be granted differing levels of permission and limitations as appropriate to that particular section.

Furthermore, the WebMO system administrator can delegate the authority to add and remove members of a group to a subordinate group administrator. This frees the system administrator for dealing with this duty, and prevents the group administrator from making modifications to the system-wide setup.

Integrate with Existing System Accounts

WebMO Enterprise simplifies accounting and administration of computing resources by allowing WebMO jobs executed under a given WebMO account to by executed under either a fixed UID (based on the WebMO group), or under the UID of the corresponding system name. For example, all jobs submitted by WebMO users belonging to the WebMO group 'organic' could be executed under the UID of the system account 'organic'. Alternatively, a user 'smith' belonging to the WebMO group 'system' might be executed under the UID of the system account 'smith'.

Job id           Name             User             Time Use S Queue
---------------- ---------------- ---------------- -------- - -----
1125.xeon        ljsim1.45        schmidt          96:26:32 R workq
1126.xeon        ljsim1.50        schmidt          96:25:34 R workq
1227.xeon        WebMO_1781       organic          12:41:37 R workq
1228.xeon        config39         polik                   0 Q workq
1229.xeon        config40         polik                   0 Q workq
1230.xeon        WebMO_1782       smith            11:34:27 R workq
Notice how the two WebMO jobs run under the appropriate UIDs, rather than a single generic UID 'webmo'. Thus, existing resource accounting mechanisms can be maintained, and system users can easily monitor and kill their WebMO jobs from the command line alongside their other jobs.

Integrate with External Authentication

WebMO Enterprise adds support for integration with existing authentication infrastructure. This allows for dynamic creation of 'WebMO' accounts, which are dynamically tied to pre-existing external account information (NIS, LDAP, etc.) In this case, first-time users are prompted to join a group upon their first login. Group membership can be restricted by password, thus allowing fine-grained control over which group new users are allowed to join.

For example, WebMO can utilizing NIS to automatically grant access to local computer cluster account holders, without requiring the system administrator to create unique 'WebMO' accounts for those users. This alleviates the need to maintain two disparate sets up account information (one for Unix, one for WebMO) when only a single set of login credentials is desired.

Alternatively, WebMO could integrate with an existing LDAP database to authenticate university students, without requiring the system administrator to explicitly create accounts for each user. In this case, an instructor could grant WebMO access to the students in their class, using their University-wide login credentials, without having to manually create an account for each student.

Store of Jobs in User Home Directories

WebMO Enterprise now supports storage of jobs in each user's individual home directory. In this case, users can easily access their job output files from the command line, whether for backup purposes or for usage / visualization using a different visualization program. Administrators may also find this option to be useful for disk-storage accounting and/or enforcement of storage quotas.

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