JUSTUS2/Software: Difference between revisions
< JUSTUS2
Jump to navigation
Jump to search
K Siegmund (talk | contribs) |
K Siegmund (talk | contribs) |
||
| (12 intermediate revisions by the same user not shown) | |||
| Line 8: | Line 8: | ||
* Web: Visit [https://www.bwhpc.de/software.php https://www.bwhpc.de/software.php], select <code>Cluster → bwForCluster JUSTUS2</code> |
* 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> |
* On the cluster: <code>module avail</code>[[Environment_Modules#module_help|(→module avail)]] |
||
| ⚫ | |||
== Software in Containers == |
|||
| ⚫ | |||
== Documentation == |
== Documentation == |
||
| ⚫ | |||
Documentation for environment modules available on the cluster |
Documentation for environment modules available on the cluster (shown for a chemistry software called "softname"): |
||
* with command <code>module help</code> |
* with command <code>module help chem/softname</code> [[Environment_Modules#module_help|(→module help)]] |
||
* examples in <code>$SOFTNAME_EXA_DIR</code> |
* examples in <code>$SOFTNAME_EXA_DIR</code> [[Environment_Modules#Software_job_examples|(→job examples)]] |
||
<!-- |
|||
=== Sometimes Additional Documentation in the Wiki === |
|||
{| style="width:100%;" |
|||
|- style="background:#eeeeee;" | |
|||
| <code>module help</code> || See section: [[Environment_Modules#module_help]] |
|||
|- style="background:#dddddd; " | |
|||
| examples in <code>$SOFTNAME_EXA_DIR</code> || See section: [[Environment_Modules#Software_job_examples]] |
|||
|- style="background:#eeeeee; " | |
|||
| this wiki || See below |
|||
|} |
|||
| ⚫ | |||
| ⚫ | |||
For some environment modules additional documentation is provided here. |
For some environment modules additional documentation is provided here. |
||
<!-- this list could be generated via {{Special:PrefixIndex/JUSTUS2/Software/|stripprefix=yes}} |
<!-- 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/Dalton|Dalton]] |
* [[JUSTUS2/Software/Dalton|Dalton]] |
||
* [[Gaussian]] |
* [[JUSTUS2/Software/Gaussian|Gaussian]] |
||
* [[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/SIESTA|SIESTA]] |
||
Revision as of 17:31, 29 February 2024
Environment Modules
Most software is provided as Modules.
Required reading to use: Environment Modules
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
Documentation
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)
Sometimes Additional Documentation in the Wiki
For some environment modules additional documentation is provided here.