JUSTUS2/Software: Difference between revisions
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Documentation by the cluster operators is mainly provided in three forms: |
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Most software is provided as Modules. |
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* the <code>module help</code> of software modules |
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* examples in $SOFTNAME_EXA_DIR (replace SOFTNAME with name of the software) |
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* this wiki |
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Required reading |
Required reading to use: [[Environment Modules]] |
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== Available Software == |
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* Web: Visit [https://www.bwhpc.de/software.php https://www.bwhpc.de/software.php], select <code>Cluster → bwForCluster JUSTUS2</code> |
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* On the cluster: <code>module avail</code>[[Environment_Modules#module_help|(→module avail)]] |
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* Software in Containers: Instructions for loading software in containers: [[JUSTUS2/Software/Singularity|Singularity]] |
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* Instructions for using [[JUSTUS2/Software/Python|Python]] on JUSTUS2 |
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== Documentation == |
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=== Main Documentation on The Cluster === |
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Documentation for environment modules available on the cluster (shown for a chemistry software called "softname"): |
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* with command <code>module help chem/softname</code> [[Environment_Modules#module_help|(→module help)]] |
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* examples in <code>$SOFTNAME_EXA_DIR</code> [[Environment_Modules#Software_job_examples|(→job examples)]] |
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==== CAE ==== |
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* comsol |
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* openfoam |
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==== chem ==== |
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* abinit |
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* adf |
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* ams |
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* cefine |
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* censo |
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* cfour |
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* cp2k |
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* crest |
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* dalton |
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* dftbplus |
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* dftd4 |
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* exciting |
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* fleur |
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* gamess |
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* gaussian |
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* gaussview |
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* gpaw |
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* gromacs |
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* jmol |
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* kimapi |
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* lammps |
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* molden |
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* molpro |
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* namd |
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* nbo |
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* nw7.3.1 |
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* ocean |
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* openbabel |
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* openmolcas |
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* orca |
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* plumed |
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* quantum_espresso |
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* rasmol |
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* schrodinger |
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* siesta |
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* tmolex |
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* turbomole |
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* vasp |
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* vesta |
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* vmd |
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* xtb |
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* yambo |
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=== Sometimes Additional Documentation in the Wiki === |
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For some environment modules additional documentation is provided here. |
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<!-- this list could be generated via {{Special:PrefixIndex/JUSTUS2/Software/|stripprefix=yes}} |
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but then these Pages become orphaned if there is no other link to them |
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--> |
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* [[JUSTUS2/Software/ADF|ADF]] |
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* [[JUSTUS2/Software/NAMD|NAMD]] |
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* [[JUSTUS2/Software/Orca|Orca]] |
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* [[JUSTUS2/Software/Quantum ESPRESSO|Quantum ESPRESSO]] |
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* [[JUSTUS2/Software/SIESTA|SIESTA]] |
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* [[JUSTUS2/Software/Turbomole|Turbomole]] |
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* [[JUSTUS2/Software/Julia|Julia]] |
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Latest revision as of 17:35, 3 December 2025
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
- Instructions for using Python on JUSTUS2
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)
CAE
- comsol
- openfoam
chem
- abinit
- adf
- ams
- cefine
- censo
- cfour
- cp2k
- crest
- dalton
- dftbplus
- dftd4
- exciting
- fleur
- gamess
- gaussian
- gaussview
- gpaw
- gromacs
- jmol
- kimapi
- lammps
- molden
- molpro
- namd
- nbo
- nw7.3.1
- ocean
- openbabel
- openmolcas
- orca
- plumed
- quantum_espresso
- rasmol
- schrodinger
- siesta
- tmolex
- turbomole
- vasp
- vesta
- vmd
- xtb
- yambo
Sometimes Additional Documentation in the Wiki
For some environment modules additional documentation is provided here.