pescobar/openstructure repository overview

⁠OpenStructure docker container

This container includes OpenStructure 1.8.0 - http://www.openstructure.org/⁠

⁠Using the container with docker

⁠Executing the OpenStructure binary with Docker

$> docker run -ti --rm pescobar/openstructure -h

⁠Running OpenStructure interactive session with Docker

   $> docker run -ti --rm pescobar/openstructure -i 

   ost> import ost

⁠Interactive shell inside the container with Docker (to browse the contents)

$> docker run -ti --rm --entrypoint /bin/bash pescobar/openstructure

⁠Using the container with Singularity (recommended for HPC clusters)

⁠Downloading the container with Singularity

$> singularity pull -n "OpenStructure-1.8.img" docker://pescobar/openstructure:latest

⁠Executing the OpenStructure binary with singularity

$> singularity exec OpenStructure-1.8.img ost -h

⁠Running OpenStructure interactive session with Singularity

    $> singularity exec OpenStructure-1.8.img ost -i

    ost> import ost

⁠Interactive shell inside the container with singularity (to browse the contents)

$> singularity shell OpenStructure-1.8.img

By default you would open the Singularity container with RO permissions. To get a shell with write permission use the -w flag:

$> singularity shell -w OpenStructure-1.8.img