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2026-11-13T06:32:21Z
Revision history for this page on the wiki
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https://wiki.bwhpc.de/wiki/index.php?title=Justus3/Software&diff=16614&oldid=prev
M Carmesin: Created page with "== Environment Modules == Most software is provided as Modules. Required reading to use: Environment Modules == Available Software == * Web: Visit [https://www.bwhpc.de/software.php https://www.bwhpc.de/software.php], select <code>Cluster → bwForCluster Justus3</code> * On the cluster: <code>module avail</code>(→module avail) * Software in Containers: Instructions for loading software in containers: Justus3/Software/Sing..."
2026-11-11T10:24:54Z
<p>Created page with "== Environment Modules == Most software is provided as Modules. Required reading to use: <a href="/e/Environment_Modules" title="Environment Modules">Environment Modules</a> == Available Software == * Web: Visit [https://www.bwhpc.de/software.php https://www.bwhpc.de/software.php], select <code>Cluster → bwForCluster Justus3</code> * On the cluster: <code>module avail</code><a href="/e/Environment_Modules#module_help" title="Environment Modules">(→module avail)</a> * Software in Containers: Instructions for loading software in containers: Justus3/Software/Sing..."</p>
<p><b>New page</b></p><div>== Environment Modules ==<br />
Most software is provided as Modules.<br />
<br />
Required reading to use: [[Environment Modules]]<br />
<br />
== Available Software ==<br />
<br />
* Web: Visit [https://www.bwhpc.de/software.php https://www.bwhpc.de/software.php], select <code>Cluster → bwForCluster Justus3</code><br />
<br />
* On the cluster: <code>module avail</code>[[Environment_Modules#module_help|(→module avail)]]<br />
<br />
* Software in Containers: Instructions for loading software in containers: [[Justus3/Software/Singularity|Singularity]]<br />
* Instructions for using [[Justus3/Software/Python|Python]] on Justus3<br />
<br />
== Documentation ==<br />
=== Main Documentation on The Cluster ===<br />
Documentation for environment modules available on the cluster (shown for a chemistry software called "softname"):<br />
<br />
* with command <code>module help chem/softname</code> [[Environment_Modules#module_help|(→module help)]]<br />
* examples in <code>$SOFTNAME_EXA_DIR</code> [[Environment_Modules#Software_job_examples|(→job examples)]]<br />
<!--<br />
==== CAE ====<br />
* comsol<br />
* openfoam<br />
--><br />
==== chem ====<br />
* abinit<br />
<!-- * adf<br />
* ams <br />
* cefine --><br />
* censo<br />
<!-- * cfour --><br />
* cp2k<br />
* crest<br />
<!-- * dalton --><br />
* dftbplus<br />
* dftd4<br />
* exciting<br />
* fleur<br />
<!-- * gamess -><br />
* gaussian<br />
* gaussview<br />
* gpaw<br />
* gromacs<br />
<!-- * jmol --><br />
* kimapi<br />
* lammps<br />
* molden<br />
<!-- * molpro<br />
* namd<br />
* nbo<br />
* nw7.3.1<br />
* ocean --><br />
* openbabel<br />
* openmolcas<br />
* orca<br />
* plumed<br />
* quantum_espresso<br />
<!-- * rasmol<br />
* schrodinger<br />
* siesta -><br />
* tmolex<br />
* turbomole<br />
* vasp<br />
* vesta<br />
<!-- * vmd --><br />
* xtb<br />
* yambo<br />
<br />
=== Sometimes Additional Documentation in the Wiki ===<br />
For some environment modules additional documentation is provided here.<br />
<!-- this list could be generated via {{Special:PrefixIndex/Justus3/Software/|stripprefix=yes}} <br />
but then these Pages become orphaned if there is no other link to them<br />
--><br />
* [[Justus3/Software/ADF|ADF]]<br />
<br />
* [[Justus3/Software/Dalton|Dalton]]<br />
<br />
* [[Justus3/Software/Gaussian|Gaussian]]<br />
<br />
* [[Justus3/Software/Gaussview|Gaussview]]<br />
<br />
* [[Justus3/Software/Molden|Molden]]<br />
<br />
* [[Justus3/Software/NAMD|NAMD]]<br />
<br />
* [[Justus3/Software/Orca|Orca]]<br />
<br />
* [[Justus3/Software/Quantum ESPRESSO|Quantum ESPRESSO]]<br />
<br />
* [[Justus3/Software/SIESTA|SIESTA]]<br />
<br />
* [[Justus3/Software/Schrodinger|Schrodinger]]<br />
<br />
* [[Justus3/Software/Turbomole|Turbomole]]<br />
<br />
* [[Justus3/Software/VASP|VASP]]<br />
<br />
* [[Justus3/Software/Julia|Julia]]</div>
M Carmesin