hpc documentation - software:quantum-atk:caviness

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====== QuantumATK on Caviness ======

QuantumATK requires user(s) to purchase a license and setup a license server to actually use the software.

This requires some amount of setup for each workgroup to do in order to use QuantumATK on Caviness.  One can define an environment variable that can be set to the license server "path" (''<port>@<hostname>'').  This is done as follows.

<code bash>
export SNPSLMD_LICENSE_FILE=port@hostname
</code>

However, if access is required for everyone in the workgroup, then create a file called ''${WORKDIR}/sw/quantum-atk/license-server'' that contains the appropriate ''<port>@<hostname>''.

QuantumATK VALET package has a scripted component to their VALET actions. It checks for the file mentioned above and sets the appropriate license environment variable to that file's content. By putting the above file in the directory specified above, it is locked-down to the workgroup only and all members in the workgroup have access to QuantumATK, and it doesn't require any modification to the workgroup members login files or job scripts. See [[abstract:caviness:install_software:workgroup-sw|Workgroup Software Installs on Farber]] for help in understanding how to create the necessary workgroup directories referred to above.

The VALET package for QuantumATK is available to everyone on Caviness, and will load as expected.  However, in order to use QuantumATK, it will only work if the above file exists in the proper directory location or the environment variable ''SNPSLMD_LICENSE_FILE'' is set with the appropriate license server ''<port>@<hostname>'' information which is only provided upon purchasing a license and setting up a license server. To load the default version of QuantumATK, use

<code bash>
vpkg_require quantum-atk
</code>

Use ''vpkg_versions quantum-atk'' to see a list of all available versions of QuantumATK installed on Caviness. For example 

<code bash>
$ vpkg_versions quantum-atk

Available versions in package (* = default version):

[/opt/shared/valet/2.1/etc/quantum-atk.vpkg_yaml]
quantum-atk          Atomistic Simulation Software
* 2021.06            version 2021.06 for Linux
  2021.06:container  version 2021.06 for Linux, run in a CentOS 7.8 container
</code>