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--- software:quantum-atk:darwin [2024-11-04 11:04] – created 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.  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 ''${WORKDIR}/sw/quantum-atk/license-server'' that contains the appropriate ''<port>@<hostname>''.
-The QuantumATK VALET package checks for this ''license-server'' file and sets the license environment variable to its content.  (Storing the ''license-server'' file in the ''${WORKDIR}'' directory limits access to member of the workgroup.)
 Use ''vpkg_versions quantum-atk'' to see a list of all available versions of QuantumATK installed on DARWIN. For example
@@ Line 25: / 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''.