software:quantum-atk:darwin

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software:quantum-atk:darwin [2024-11-04 11:04] – created freysoftware:quantum-atk:darwin [2024-11-04 11:14] (current) – frey
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 +====== QuantumATK on DARWIN ======
  
 +Use ''vpkg_versions quantum-atk'' to see a list of all available versions of QuantumATK installed on DARWIN. 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
 +* 2023.12             version 2023.12 for Linux (with bundled MPI)
 +  2023.12:system-mpi  version 2023.12 for Linux (no bundled MPI)
 +</code>
 +
 +The VALET package for Quantum ATK is available to everyone on DARWIN, however QuantumATK requires user(s) to purchase a license and setup a license server to actually use the software.
 +
 +===== Available to entire workgroup =====
 +
 +This requires some amount of setup for each workgroup in order to use QuantumATK on DARWIN.  If access should be available to everyone in the workgroup:
 +
 +  - Create a file called ''${WORKDIR}/sw/quantum-atk/license-server''
 +  - Add the appropriate //license server path// (''<port>@<hostname>'') to that file
 +
 +The Quantum ATK VALET package checks for this ''license-server'' file and sets the ''SNPSLMD_LICENSE_FILE'' environment variable to its content.  Storing the ''license-server'' file in the ''${WORKDIR}'' directory limits access to member of the workgroup.
 +
 +===== Available to individuals =====
 +
 +If only individual workgroup users are allowed to use the software, then each user must set the ''SNPSLMD_LICENSE_FILE'' environment variable either in:
 +
 +  * the ''~/.bashrc'' file
 +  * each job script
 +
 +The value of the variable is the //license server path//, e.g.
 +
 +<code bash>
 +export SNPSLMD_LICENSE_FILE=<port>@<hostname>
 +</code>
 +
 +===== Job script template and examples =====
 +
 +A job script template is available at ''/opt/templates/slurm/applications/quantum-atk.qs'' for execution of ATK Python scripts.  Users should make a copy of this template and edit according to each job.  Execution of several ATK example jobs can be found in ''/opt/shared/quantum-atk/examples''.