Difference between revisions of "JUSTUS2/Software"
< JUSTUS2
K Siegmund (talk | contribs) |
K Siegmund (talk | contribs) (→Available Software) |
||
(35 intermediate revisions by 4 users not shown) | |||
Line 1: | Line 1: | ||
+ | == Environment Modules == |
||
− | Documentation by the cluster operators is mainly provided in three forms: |
||
+ | Most software is provided as Modules. |
||
− | * the <code>module help</code> of software modules |
||
− | * examples in $SOFTNAME_EXA_DIR (replace SOFTNAME with name of the software) |
||
− | * this wiki |
||
− | Required reading |
+ | Required reading to use: [[Environment Modules]] |
− | * [[Environment Modules]] |
||
+ | == Available Software == |
||
− | Modules with documentation here in the wiki: |
||
+ | * Web: Visit [https://www.bwhpc.de/software.php https://www.bwhpc.de/software.php], select <code>Cluster → bwForCluster JUSTUS2</code> |
||
+ | |||
+ | * On the cluster: <code>module avail</code>[[Environment_Modules#module_help|(→module avail)]] |
||
+ | |||
+ | * Software in Containers :Instructions for loading software in containers: [[JUSTUS2/Software/Singularity|Singularity]] |
||
+ | |||
+ | == Documentation == |
||
+ | === Main Documentation on The Cluster === |
||
+ | Documentation for environment modules available on the cluster (shown for a chemistry software called "softname"): |
||
+ | |||
+ | * with command <code>module help chem/softname</code> [[Environment_Modules#module_help|(→module help)]] |
||
+ | * examples in <code>$SOFTNAME_EXA_DIR</code> [[Environment_Modules#Software_job_examples|(→job examples)]] |
||
+ | |||
+ | === Sometimes Additional Documentation in the Wiki === |
||
+ | For some environment modules additional documentation is provided here. |
||
+ | <!-- this list could be generated via {{Special:PrefixIndex/JUSTUS2/Software/|stripprefix=yes}} |
||
+ | but then these Pages become orphaned if there is no other link to them |
||
+ | --> |
||
* [[JUSTUS2/Software/ADF|ADF]] |
* [[JUSTUS2/Software/ADF|ADF]] |
||
Line 15: | Line 30: | ||
* [[JUSTUS2/Software/Gaussian|Gaussian]] |
* [[JUSTUS2/Software/Gaussian|Gaussian]] |
||
− | * [[JUSTUS2/Software/Gaussview| |
+ | * [[JUSTUS2/Software/Gaussview|Gaussview]] |
* [[JUSTUS2/Software/Molden|Molden]] |
* [[JUSTUS2/Software/Molden|Molden]] |
||
+ | |||
+ | * [[JUSTUS2/Software/NAMD|NAMD]] |
||
+ | |||
+ | * [[JUSTUS2/Software/Orca|Orca]] |
||
+ | |||
+ | * [[JUSTUS2/Software/Quantum ESPRESSO|Quantum ESPRESSO]] |
||
+ | |||
+ | * [[JUSTUS2/Software/SIESTA|SIESTA]] |
||
* [[JUSTUS2/Software/Schrodinger|Schrodinger]] |
* [[JUSTUS2/Software/Schrodinger|Schrodinger]] |
||
+ | |||
+ | * [[JUSTUS2/Software/Turbomole|Turbomole]] |
||
* [[JUSTUS2/Software/VASP|VASP]] |
* [[JUSTUS2/Software/VASP|VASP]] |
Latest revision as of 17:31, 29 February 2024
Contents
1 Environment Modules
Most software is provided as Modules.
Required reading to use: Environment Modules
2 Available Software
- Web: Visit https://www.bwhpc.de/software.php, select
Cluster → bwForCluster JUSTUS2
- On the cluster:
module avail
(→module avail)
- Software in Containers :Instructions for loading software in containers: Singularity
3 Documentation
3.1 Main Documentation on The Cluster
Documentation for environment modules available on the cluster (shown for a chemistry software called "softname"):
- with command
module help chem/softname
(→module help) - examples in
$SOFTNAME_EXA_DIR
(→job examples)
3.2 Sometimes Additional Documentation in the Wiki
For some environment modules additional documentation is provided here.