Difference between revisions of "ZINC22:Singularity"

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Ben, we should write how you did it here.  
 
Ben, we should write how you did it here.  
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Ben Wong wrote a page on [[Singularity]].
  
  
 
[[Category:ZINC22]]
 
[[Category:ZINC22]]
[[Category:DOCK3.8]]
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[[Category:DOCK 3.8]]

Revision as of 21:50, 8 February 2021

Info on using ZINC-22 3D building in singularity.

how to use the singularity image

ok, the image is @ /nfs/home/xyz/soft/build3d.img so, to run it, do the following:

LICENSE_DIR= ((((whatever you want it to be))))
export OE_LICENSE=$LICENSE_DIR/oe-license.txt (((((or whatever it is called)))))
export CHEMAXON_LICENSE_URL=$LICENSE_DIR/jchem-license.cxl
export OUTPUT= ((((some directory on the nfs where output is going))))
export INPUT= ((((some directory on nfs where input resides))))
export LOGGING= ((((wherever logs should go))))
export SGE_TASK_ID=((((whatever you want, the script will evaluate the SGE_TASK_ID'th entry in $(find -type f $INPUT | sort) ))))
export SGE_JOB_ID=test
export SINGULARITY_BINDPATH=$LICENSE_DIR,$OUTPUT,$INPUT
singularity run build3d.img

how to build the singularity image

Ben, we should write how you did it here.


Ben Wong wrote a page on Singularity.