Difference between revisions of "Supercell"

From UFRC
Jump to navigation Jump to search
m (Text replacement - "#uppercase" to "uc")
 
Line 21: Line 21:
  
 
<!--Modules-->
 
<!--Modules-->
==Required Modules==
+
==Environment Modules==
 
+
Run <code>module spider {{#var:app}}</code> to find out what environment modules are available for this application.
===Serial===
 
* {{#var:app}}
 
<!--
 
===Parallel (OpenMP)===
 
* intel
 
* {{#var:app}}
 
===Parallel (MPI)===
 
* intel
 
* openmpi
 
* {{#var:app}}
 
-->
 
 
==System Variables==
 
==System Variables==
 
* HPC_{{uc:{{#var:app}}}}_DIR - installation directory
 
* HPC_{{uc:{{#var:app}}}}_DIR - installation directory

Latest revision as of 16:55, 10 June 2022

Description

supercell website  

Supercell program: a combinatorial structure-generation approach for the local-level modeling of atomic substitutions and partial occupancies in crystals.

Environment Modules

Run module spider supercell to find out what environment modules are available for this application.

System Variables

  • HPC_SUPERCELL_DIR - installation directory




Citation

If you publish research that uses supercell you have to cite it as follows:

Okhotnikov, K., Charpentier, T., & Cadars, S. (2016). Supercell program: a combinatorial structure-generation approach for the local-level modeling of atomic substitutions and partial occupancies in crystals. Journal of Cheminformatics, 8(1), 17.