# Research Object Crate for PerMedCoE Covid19 Pilot workflow (PyCOMPSs)

Original URL: https://workflowhub.eu/workflows/476/ro_crate?version=1

# COVID-19 Multiscale Modelling of the Virus and Patients’ Tissue Workflow ## Table of Contents - [COVID-19 Multiscale Modelling of the Virus and Patients’ Tissue Workflow](#covid-19-multiscale-modelling-of-the-virus-and-patients-tissue-workflow) - [Table of Contents](#table-of-contents) - [Description](#description) - [Contents](#contents) - [Building Blocks](#building-blocks) - [Workflows](#workflows) - [Resources](#resources) - [Tests](#tests) - [Instructions](#instructions) - [Local machine](#local-machine) - [Requirements](#requirements) - [Usage steps](#usage-steps) - [MareNostrum 4](#marenostrum-4) - [Requirements in MN4](#requirements-in-mn4) - [Usage steps in MN4](#usage-steps-in-mn4) - [Mahti or Puhti](#mahti-or-puhti) - [Requirements](#requirements) - [Steps](#steps) - [License](#license) - [Contact](#contact) ## Description Uses multiscale simulations to predict patient-specific SARS‑CoV‑2 severity subtypes (moderate, severe or control), using single-cell RNA-Seq data, MaBoSS and PhysiBoSS. Boolean models are used to determine the behaviour of individual agents as a function of extracellular conditions and the concentration of different substrates, including the number of virions. Predictions of severity subtypes are based on a meta-analysis of personalised model outputs simulating cellular apoptosis regulation in epithelial cells infected by SARS‑CoV‑2. The workflow uses the following building blocks, described in order of execution: 1. High-throughput mutant analysis 2. Single-cell processing 3. Personalise patient 4. PhysiBoSS 5. Analysis of all simulations For details on individual workflow steps, see the user documentation for each building block. [`GitHub repository`]() ## Contents ### Building Blocks The ``BuildingBlocks`` folder contains the script to install the Building Blocks used in the COVID-19 Workflow. ### Workflows The ``Workflow`` folder contains the workflows implementations. Currently contains the implementation using PyCOMPSs and Snakemake (in progress). ### Resources The ``Resources`` folder contains dataset files. ### Tests The ``Tests`` folder contains the scripts that run each Building Block used in the workflow for the given small dataset. They can be executed individually for testing purposes. ## Instructions ### Local machine This section explains the requirements and usage for the COVID19 Workflow in a laptop or desktop computer. #### Requirements - [`permedcoe`](https://github.com/PerMedCoE/permedcoe) package - [PyCOMPSs](https://pycompss.readthedocs.io/en/stable/Sections/00_Quickstart.html) / [Snakemake](https://snakemake.readthedocs.io/en/stable/) - [Singularity](https://sylabs.io/guides/3.0/user-guide/installation.html) #### Usage steps 1. Clone this repository: ```bash git clone https://github.com/PerMedCoE/covid-19-workflow.git ``` 2. Install the Building Blocks required for the COVID19 Workflow: ```bash covid-19-workflow/BuildingBlocks/./install_BBs.sh ``` 3. Get the required Building Block images from the project [B2DROP](https://b2drop.bsc.es/index.php/f/444350): - Required images: - MaBoSS.singularity - meta_analysis.singularity - PhysiCell-COVID19.singularity - single_cell.singularity The path where these files are stored **MUST be exported in the `PERMEDCOE_IMAGES`** environment variable. > :warning: **TIP**: These containers can be built manually as follows (be patient since some of them may take some time): 1. Clone the `BuildingBlocks` repository ```bash git clone https://github.com/PerMedCoE/BuildingBlocks.git ``` 2. Build the required Building Block images ```bash cd BuildingBlocks/Resources/images sudo singularity build MaBoSS.sif MaBoSS.singularity sudo singularity build meta_analysis.sif meta_analysis.singularity sudo singularity build PhysiCell-COVID19.sif PhysiCell-COVID19.singularity sudo singularity build single_cell.sif single_cell.singularity cd ../../.. ``` **If using PyCOMPSs in local PC** (make sure that PyCOMPSs in installed): 4. Go to `Workflow/PyCOMPSs` folder ```bash cd Workflows/PyCOMPSs ``` 5. Execute `./run.sh` **If using Snakemake in local PC** (make sure that SnakeMake is installed): 4. Go to `Workflow/SnakeMake` folder ```bash cd Workflows/SnakeMake ``` 5. Execute `./run.sh` > **TIP**: If you want to run the workflow with a different dataset, please update the `run.sh` script setting the `dataset` variable to the new dataset folder and their file names. ### MareNostrum 4 This section explains the requirements and usage for the COVID19 Workflow in the MareNostrum 4 supercomputer. #### Requirements in MN4 - Access to MN4 All Building Blocks are already installed in MN4, and the COVID19 Workflow available. #### Usage steps in MN4 1. Load the `COMPSs`, `Singularity` and `permedcoe` modules ```bash export COMPSS_PYTHON_VERSION=3 module load COMPSs/3.1 module load singularity/3.5.2 module use /apps/modules/modulefiles/tools/COMPSs/libraries module load permedcoe ``` > **TIP**: Include the loading into your `${HOME}/.bashrc` file to load it automatically on the session start. This commands will load COMPSs and the permedcoe package which provides all necessary dependencies, as well as the path to the singularity container images (`PERMEDCOE_IMAGES` environment variable) and testing dataset (`COVID19WORKFLOW_DATASET` environment variable). 2. Get a copy of the pilot workflow into your desired folder ```bash mkdir desired_folder cd desired_folder get_covid19workflow ``` 3. Go to `Workflow/PyCOMPSs` folder ```bash cd Workflow/PyCOMPSs ``` 4. Execute `./launch.sh` This command will launch a job into the job queuing system (SLURM) requesting 2 nodes (one node acting half master and half worker, and other full worker node) for 20 minutes, and is prepared to use the singularity images that are already deployed in MN4 (located into the `PERMEDCOE_IMAGES` environment variable). It uses the dataset located into `../../Resources/data` folder. > :warning: **TIP**: If you want to run the workflow with a different dataset, please edit the `launch.sh` script and define the appropriate dataset path. After the execution, a `results` folder will be available with with COVID19 Workflow results. ### Mahti or Puhti This section explains how to run the COVID19 workflow on CSC supercomputers using SnakeMake. #### Requirements - Install snakemake (or check if there is a version installed using `module spider snakemake`) - Install workflow, using the same steps as for the local machine. With the exception that containers have to be built elsewhere. #### Steps 1. Go to `Workflow/SnakeMake` folder ```bash cd Workflow/SnakeMake ``` 2. Edit `launch.sh` with the correct partition, account, and resource specifications. 3. Execute `./launch.sh` > :warning: Snakemake provides a `--cluster` flag, but this functionality should be avoided as it's really not suited for HPC systems. ## License [Apache 2.0](https://www.apache.org/licenses/LICENSE-2.0) ## Contact This software has been developed for the [PerMedCoE project](https://permedcoe.eu/), funded by the European Commission (EU H2020 [951773](https://cordis.europa.eu/project/id/951773)). ![](https://permedcoe.eu/wp-content/uploads/2020/11/logo_1.png "PerMedCoE")

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## Contents

Main Workflow: PerMedCoE Covid19 Pilot workflow (PyCOMPSs)
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