diff --git a/singularity/README.rst b/singularity/README.rst index 5272a6eaba5a685310670d558859c6992cfe7182..f3e57b7760263c762341e99cf562e21593bf132f 100644 --- a/singularity/README.rst +++ b/singularity/README.rst @@ -1,8 +1,8 @@ OST Singularity =============== -Build Singularity image ------------------------ +Building Singularity image +-------------------------- In order to build OST Singularity image: @@ -21,77 +21,42 @@ that the image name is `ost.img`. Available apps -------------- -OST -=== +This container includes the following apps: + * **OST** - OpenStructure binary + * **IPython** - OST-powered iPython shell + * **Notebook** - A Jupyter notebook palyground with OST and nglview + * **lDDT** - The Local Distance Difference Test + * **Molck** - Molecular checker + * **ChemdictTool** - Creating or update a compound library -The OST app exposes OpenStructure binary and can be used to run interactive shell -and scripts. - -To invoke OST shell run: +To see the help for each individual app run: .. code-block:: bash - singularity run --app OST ost.img - -In order to run OST script do: - -.. code-block:: bash - singularity run --app OST ost.img <SCRIPT NAME> [SCRIPT OPTIONS] - -.. warning:: - If script requires some external files eg. PDBs, they have to be located in the - 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: - -.. code-block:: - - cd <OST ROOT>/singularity - singularity run --app OST ost.img ../docker/test_docker.py + singularity help --app <APP NAME> <PATH TO OST IMAGE> -lDDT -==== +Eg.: -This app runs the Local Distance Test. To see more details run: +.. code-block:: bash -.. code-block:: + singularity help --app OST ost.img - cd <OST ROOT>/singularity - singularity run --app lDDT ost.img -Molck -==== +Facilitating the usage +---------------------- -This app runs the Local Distance Test. To see more details run: +For each of these apps it is useful to create an alias if they will be +frequently used. Eg. to create an alias for IPython app one can run: .. code-block:: - cd <OST ROOT>/singularity - singularity run --app Molck ost.img - -Notebook -======== + alias ost_ipython="singularity run --app IPython <PATH TO OST IMAGE>" -Probably the best way to play with OpenStructure is to run it wihtin the Jupyter -notebook. In order to so run: +Then (in the same terminal window) to invoke IPython app one can just type: .. 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:: + ost_ipython - 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. +To make the alias permanent put it into your `.bashrc` file or whatever file you +use to store the aliases. \ No newline at end of file diff --git a/singularity/Singularity.1.7.1 b/singularity/Singularity.1.7.1 index b3c30c75cb861e775a822d36c69342b52bc0bf50..240f2ab23e1e8af73a24144528fd2de485c15a63 100644 --- a/singularity/Singularity.1.7.1 +++ b/singularity/Singularity.1.7.1 @@ -378,6 +378,16 @@ Useful options when running on remote server: Default: 8888 The port the notebook server will listen on. +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 http://nglviewer.org/nglview/latest/. + +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. + To list of all available options: singularity run --app Notebook <IMAGE> --help