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--- software:quantum-atk:darwin [2024-11-04 11:09] – frey
+++ software:quantum-atk:darwin [2024-11-04 11:14] (current) – frey
@@ Line 1: / Line 1: @@
 ====== QuantumATK on DARWIN ======
-The VALET package for QuantumATK 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.
-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 ''${WORKDIR}/sw/quantum-atk/license-server'' that contains the appropriate //license server path// (''<port>@<hostname>'').  The QuantumATK VALET package checks for this ''license-server'' file and sets the license environment variable to its content.  (Storing the ''license-server'' file in the ''${WORKDIR}'' directory limits access to member of the workgroup.)
-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 or in each job script.  The value of the variable is the //license server path//, e.g.
-<code bash>
-export SNPSLMD_LICENSE_FILE=<port>@<hostname>
-</code>
 Use ''vpkg_versions quantum-atk'' to see a list of all available versions of QuantumATK installed on DARWIN. For example
@@ Line 23: / Line 13: @@
 .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''.