Differences

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--- software:quantum-atk:darwin [2024-11-04 11:13] – frey
+++ software:quantum-atk:darwin [2024-11-04 11:14] (current) – frey
@@ Line 1: / Line 1: @@
 ====== 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)
+.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.
@@ Line 25: / Line 38: @@
 </code>
-===== Version and job information =====
+===== Job script template and examples =====
-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)
-.12:system-mpi  version 2023.12 for Linux (no bundled MPI)
-</code>
 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''.