Analysis of inference methods on standard population models including selection. Here's how to get going, if you'd like to run this analysis

Now clone the analysis2 repo, and install its dependencies

$ git clone [email protected]:popsim-consortium/analysis2.git
$ cd analysis2/

We recommend you start by creating a new conda environment for the analysis. This can be done using the command below, which will create a new conda env called analysis2. Currently the workflow is targeted to run on python 3.9

$ conda env create -f environment.yml
$ conda activate analysis2

With the environment in place, the next step is to set the workflow parameters using the a config file. analysis2 currently ships with three example config files, each found in config/snakemake/: tiny_config.yaml, config.yaml, and production-config.yaml. Respectively these represent a very small run, a small run, and the final production settings used for the paper (TBD)

The workflow can be pointed at one of these config files by editing the following line in the Snakefile file

configfile: "workflows/config/snakemake/tiny_config.yaml"

Having set the config file, and perhaps edited to your wishes, you are now ready to try a dry run.

To make sure that things are working, next run a dry run of the complete workflow

$ snakemake -c1 all -n

if the dry run checks out, you should be ready to run.

You should now be set to run the complete workflow. This will consist broadly of: 1) simulating the chromosomes of interest, 2) downloading and installing the tools to be used in the anlaysis of the simulated data, 3) analysis of the simulated tree sequences using the aforementioned tools, and 4) summarization of the analyses into figures.

The Snakemake workflow has a number of targets:

• all -- run the complete analysis
• clean_all -- removes all simulations, downloads, and analysis
• clean_ext -- removes all downloaded external tools
• clean_output -- removes all simulation and analysis

To run the complete workflow on M cores use the following

$ snakemake -c M all

One can run the clean_ targets of the workflow similarly.

Sometimes the user only wants to run a subsection of the workflow. This is possible using Snakemake with the --snakefile option along with the component workflows we have included. For instance, to just perform the simulation steps of the workflow using 10 CPUs the user can say

$ snakemake -c 10 --snakefile workflows/simulation.snake

and only that part of the analysis pipeline will run. We currently have 3 sub-workflows: simulations.snake which does the simulations, n_t.snake which performs N(t) type analyses (e.g. msmc), and dfe.snake which houses the portion of the workflow that does estimation of the DFE.

Currently we have provided two example Snakemake profiles that allow a user to run the analysis2 workflow on quite easily. These can be found in workflows/config/snakemake/oregon_profile and workflows/config/snakemake/arizona_profile.

Each of those directories contains a single file, config.yaml, that lays out the cluster specific settings needed to launch jobs.

For instance the oregon_profile/config.yaml, which is meant to run using a cluster with a slurm scheduler looks like this

cluster:
        mkdir -p logs/{rule} &&
        sbatch
                --partition=kern,kerngpu
                --account=kernlab
                --cpus-per-task={threads}
                --mem={resources.mem_mb}
                --time={resources.time}
                --job-name=smk-{rule}-{wildcards}
                --output=logs/{rule}/{rule}-{wildcards}-%j.out
default-resources:
        - time=60
        - mem_mb=5000
        - threads=1
restart-times: 3
max-jobs-per-second: 10
max-status-checks-per-second: 1
local-cores: 1
latency-wait: 60
jobs: 500
keep-going: True
rerun-incomplete: True
printshellcmds: True
scheduler: greedy
use-conda: True

to adopt this to a new slurm cluster a user would have to:

• change the partition value to appropriately named partitions
• change the account name

At the command line this eases things tremendously. We can lauch the entire workflow simply with

$ snakemake --profile workflows/config/snakemake/oregon_profile/

Snakemake then will take care of all of the communication with the cluster, launching jobs, and monitoring them for completeness.

There are a lot of great examples on how to set up profiles for running workflows on various cluster architectures. One excellent resource is this repository of publicly available profiles https://github.com/snakemake-profiles/doc