diff --git a/singularity/README.rst b/singularity/README.rst index fa56b8aa6b4a637d6542f7074c00d1171f953486..edc54dd5587f56b5fb9a44a406522535d89271cf 100644 --- a/singularity/README.rst +++ b/singularity/README.rst @@ -6,7 +6,7 @@ OST Singularity In order to run some singularity commands there might be a need to run them as root (sudo). Build Singularity image ------------------- +----------------------- In order to build OST Singularity image: @@ -18,8 +18,19 @@ In order to build OST Singularity image: One can chose any name for an image. For the purose of this file we will assume that the image name is `ost.img`. -Run script using OST --------------------- +Available apps +-------------- + +OST +=== + +The OST app exposes OpenStructure binary and can be used to run interactive shell +and scripts. + +To invoke OST shell run: + +.. code-block:: bash + singularity run --app OST ost.img In order to run OST script do: @@ -29,8 +40,8 @@ In order to run OST script do: .. warning:: If script requires some external files eg. PDBs, they have to be located in the - path accessible via mounted volume. By default Singularity mounts $HOME and - goes to CWD. Thus this sould work as expected. + path accessible via mounted volumes. By default Singularity mounts $HOME and + goes to CWD. Thus this sould work as expected out of the box. One can find a exemplary script (`test_docker.py`) in the <OST ROOT>/docker directory. To run it do: @@ -40,7 +51,47 @@ directory. To run it do: cd <OST ROOT>/singularity singularity run --app OST ost.img ../docker/test_docker.py -Available apps --------------- +lDDT +==== + +This app runs the Local Distance Test. To see more details run: + +.. code-block:: + + cd <OST ROOT>/singularity + singularity run --app lDDT ost.img + +Molck +==== + +This app runs the Local Distance Test. To see more details run: + +.. code-block:: + + cd <OST ROOT>/singularity + singularity run --app Molck ost.img + +Notebook +======== + +Probably the best way to play with OpenStructure is to run it wihtin the Jupyter +notebook. In order to so run: + +.. code-block:: + + cd <OST ROOT>/singularity + singularity run --app Notebook ost.img + +Copy the URL to the browser and launch the notebook with OST kernel. This will +load all necessary OST components just like in the OST shell. We also enabled +the nglview widget to interactively view molecular structures and trajectories. +For more details on how to use nglview see `the documentation +<http://nglviewer.org/nglview/latest/>`_. + + +.. warning:: -TODO + As the Singularity mounts $HOME by default Jupyter and Ipython config files + are moved to separate directories. Proper environmental variables are also set. + In addition, Jupyter is run in a separate virtualenv to not interact with possibly + installed host version.