Guides

This is a list of guides related to several aspects of working with Popper workflows.

Choosing a location for your step

If you are developing a docker image for other people to use, we recommend keeping this image in its own repository instead of bundling it with your repository-specific logic. This allows you to version, track, and release this image just like any other software. Storing a docker image in its own repository makes it easier for others to discover, narrows the scope of the code base for developers fixing issues and extending the image, and decouples the image’s versioning from the versioning of other application code.

Using shell scripts to define step logic

Shell scripts are a great way to write the code in steps. If you can write a step in under 100 lines of code and it doesn’t require complex or multi-line command arguments, a shell script is a great tool for the job. When defining steps using a shell script, follow these guidelines:

• Use a POSIX-standard shell when possible. Use the #!/bin/sh shebang to use the system’s default shell. By default, Ubuntu and Debian use the dash shell, and Alpine uses the ash shell. Using the default shell requires you to avoid using bash or shell-specific features in your script.
• Use set -eu in your shell script to avoid continuing when errors or undefined variables are present.

Hello world step example

You can create a new step by adding a Dockerfile to the directory in your repository that contains your step code. This example creates a simple step that writes arguments to standard output (stdout). An step declared in a main.workflow would pass the arguments that this step writes to stdout. To learn more about the instructions used in the Dockerfile, check out the official Docker documentation. The two files you need to create an step are shown below:

./step/Dockerfile

FROM debian:9.5-slim

ADD entrypoint.sh /entrypoint.sh
ENTRYPOINT ["/entrypoint.sh"]

./step/entrypoint.sh

#!/bin/sh -l

sh -c "echo $*"

Your code must be executable. Make sure the entrypoint.sh file has execute permissions before using it in a workflow. You can modify the permission from your terminal using this command:

chmod +x entrypoint.sh

This echos the arguments you pass the step. For example, if you were to pass the arguments "Hello World", you’d see this output in the command shell:

Hello World

Creating a Docker container

Check out the official Docker documentation.

Implementing a workflow for an existing set of scripts

This guide exemplifies how to define a Popper workflow for an existing set of scripts. Assume we have a project in a myproject/ folder and a list of scripts within the myproject/scripts/ folder, as shown below:

cd myproject/
ls -l scripts/

total 16
-rwxrwx---  1 user  staff   927B Jul 22 19:01 download-data.sh
-rwxrwx---  1 user  staff   827B Jul 22 19:01 get_mean_by_group.py
-rwxrwx---  1 user  staff   415B Jul 22 19:01 validate_output.py

A straight-forward workflow for wrapping the above is the following:

- uses: docker://alpine:3.12
  runs: "/bin/bash"
  args: ["scripts/download-data.sh"]

- uses: docker://alpine:3.12
  args: ["./scripts/get_mean_by_group.py", "5"]

- uses: docker://alpine:3.12
  args [
    "./scripts/validate_output.py",
    "./data/global_per_capita_mean.csv"
  ]

The above runs every script within a Docker container. As you would expect, this workflow fails to run since the alpine:3/12 image is a lightweight one (contains only Bash utilities), and the dependencies that the scripts need are not be available in this image. In cases like this, we need to either use an existing docker image that has all the dependencies we need, or create a docker image ourselves.

In this particular example, these scripts depend on CURL and Python. Thankfully, docker images for these already exist, so we can make use of them as follows:

- uses: docker://byrnedo/alpine-curl:0.1.8
  args: ["scripts/download-data.sh"]

- uses: docker://python:3.7
  args: ["./scripts/get_mean_by_group.py", "5"]

- uses: docker://python:3.7
  args: [
    "./scripts/validate_output.py",
    "./data/global_per_capita_mean.csv"
  ]

The above workflow runs correctly anywhere where Docker containers can run.

Building images using BuildKit

BuildKit can be used as part of a workflow to build a container image:

steps:
- id: build image using buildkit
  uses: docker://moby/buildkit:rootless
  runs: [buildctl-daemonless.sh]
  options:
    volumes:
    - $_DOCKER_CONFIG_DIR:/root/.docker/
  env:
    BUILDKITD_FLAGS: --oci-worker-no-process-sandbox
  args:
  - |
    build \
      --frontend dockerfile.v0 \
      --local context=/workspace/ \
      --local dockerfile=/workspace/my_container/Dockerfile \
      --import-cache type=registry,ref=docker.io/myrepo/myimg \
      --output type=image,name=docker.io/myrepo/myimg,push=true \
      --export-cache type=inline

The above uses BuildKit to build a container image from the /workspace/my_container/Dockerfile file and using /workspace as the build context. The $_DOCKER_CONFIG_DIR substitution is used to point to the directory where buildctl can find authentication credentials in order to pull the container images used as cache, as well as pushing the image produced by this step.

And the above workflow is executed by running:

popper run -f wf.yml -s _DOCKER_CONFIG_DIR=$HOME/.docker/

If credentials need to be generated as part of the execution of the workflow, the following step can be executed prior to running the BuildKit step:

- id: dockerhub login
  uses: docker://docker:19.03
  secrets: [DOCKERHUB_USERNAME, DOCKERHUB_PASSWORD]
  runs: [sh, -ec]
  options:
    volumes:
    - $_DOCKER_CONFIG_DIR:/root/.docker/
  args:
  - |
    docker login -u $DOCKERHUB_USERNAME -p $DOCKERHUB_PASSWORD

The above expects DOCKERHUB_USERNAME and DOCKERHUB_PASSWORD environment variables. Alternatively, these can be defined as substitutions:

- id: dockerhub login
  uses: docker://docker:19.03
  runs: [sh, -ec]
  options:
    volumes:
    - $_DOCKER_CONFIG_DIR:/root/.docker/
  args:
  - |
    docker login -u $_DOCKERHUB_USERNAME -p $_DOCKERHUB_PASSWORD

And executed as:

popper run -f wf.yml \
  -s _DOCKER_CONFIG_DIR=$PWD/docker-config/ \
  -s _DOCKERHUB_USERNAME=myuser \
  -s _DOCKERHUB_PASSWORD=mypass

Computational research with Python and JupyterLab

This guide explains how to use Popper to develop and run reproducible workflows for computational research in fields such as bioinformatics, machine learning, physics or statistics. Computational research with Python relies on complex software dependencies that are difficult to port across environments. In addition, a typical workflow involves multiple dependent steps which will be hard to replicate if not properly documented. Popper offers a solution to these challenges:

• Poppers abstracts over software environments with Linux containers.
• Poppers forces you to define your workflow explicetely such that it can be re-run in in a single command.

Popper thus provides an open-source alternative to managed solutions such as Code Ocean for reproducible computational research.

Pre-requisites

You should have basic knowledge of git, the command line and Python.

In addition, you should be familiar with the concepts introduced in the Getting Started section. This guide uses examples from machine learning but no prior knowledge of the field is required.

By default, this guide assumes that you use the Docker container engine, but highlights where the workflow will differ if you use another engine.

Getting started

The examples presented in this guide come from a workflow developed for the Flu Shot Learning research competition on Driven Data. This workflow shows examples of using Popper to automate common tasks in computational research:

• downloading data
• using a Jupyter notebook
• fitting/simulating a model
• visualizing the results
• generating a paper with up-to-date results

To help follow allong, see this repository with the final version of the workflow. To adapt the advice in this guide to your own project, get started with this Cookiecutter template for Popper.

Initial project structure:

├── LICENSE                                 
├── README.md                <- The top-level README.
├── data                     <- The original, immutable data dump.
├── results             
|   ├── models               <- Serialized models, predictions, model summaries.
|   └── figures              <- Graphics created during analysis.
├── paper                    <- Generated analysis as PDF, LaTeX.
│   ├── paper.tex
|   └── referenced.bib
└── src                      <- Python source code for this project.
    ├── notebooks            <- Jupyter notebooks.
    ├── get_data.sh          <- Script for downloading the original data dump.
    ├── models.py            <- Script defining models.
    ├── predict.py           <- Script for generating model predictions.
    └── evaluate_model.py    <- Script for generating model evaluation plots.

Getting data

Your workflow should automate downloading or generating data to ensure that it uses the correct, up-to-date version of the data. In this example, you can download data with a simple shell script:

#!/bin/sh
cd $1

wget "https://s3.amazonaws.com/drivendata-prod/data/66/public/test_set_features.csv" --no-check-certificate
wget "https://s3.amazonaws.com/drivendata-prod/data/66/public/training_set_labels.csv" --no-check-certificate
wget "https://s3.amazonaws.com/drivendata-prod/data/66/public/training_set_features.csv" --no-check-certificate

echo "Files downloaded: $(ls)"

Now, wrap this step using a Popper workflow. In a new file wf.yml at the root of the folder,

steps:
- id: "dataset"
  uses: "docker://jacobcarlborg/docker-alpine-wget"
  args: ["src/get_data.sh", "data"]

Notes:

• pick a Docker image that contains the necessary utilities. For instance, a default Alpine image does not include wget.

Using JupyterLab

This sections explains how to use Popper to launch Jupyter notebooks, which are a useful tool for exploratory work. Refactoring successful experiments into your final workflow is easier if you keep the software environment consistent between both, which you can do by defining a container shared between steps.

Some workflows will require multiple containers (and Dockerfiles), so it is good practice to organize these from the start in a seperate folder. In containers/, create this Dockerfile:

FROM continuumio/miniconda3:4.8.2
ENV PYTHONDONTWRITEBYTECODE=true 
# update conda environment with packages and clean up conda installation by removing 
# conda cache/package tarbarlls and python bytecode
COPY containers/environment.yml .
RUN conda env update -f environment.yml \
    && conda clean -afy \
    && find /opt/conda/ -follow -type f -name '*.pyc' -delete 
CMD [ "/bin/sh" ] 

Use a separate environment.yml file to define your Python environment. This avoids modifying the Dockerfile manually each time you need a new Python package. Create containers/environment.yml:

name: base
channels:
  - conda-forge
  - base
dependencies:
  - jupyterlab=1.0

To launch JupyterLab, first add a new step to your workflow in wf.yml

- id: "notebook"
  uses: "./containers/"
  args: ["jupyter", "--version"] 
  options: 
    ports: 
      8888/tcp: 8888

Notes:

• uses is set to ./containers/ which tells Popper where to find the Dockerfile defining the container used for this step
• ports is set to {8888/tcp: 8888} which is necessary for the host machine to connect to the Jupyter Lab server in the container

Next, in the local command line, execute the notebook step in interactive mode:

popper sh -f wf.yml notebook

Now, in the Docker container’s command line:

jupyter lab --ip 0.0.0.0 --no-browser --allow-root 

Skip this second step if you only need the shell interface.

Notes:

• --ip 0.0.0.0 allows the user to access JupyterLab from outside the container (by default, Jupyter only allows access from localhost).
• --no-browser tells jupyter to not expect to find a browser in the docker container.
• --allow-root runs JupyterLab as a root user (the recommended method for running Docker containers), which is not enabled by default.

Open the generated link in a browser to access JupyterLab.

Using other container engines

The above steps are for Docker. If you use Singularity, omit

options:
  ports:
    8888/tcp: 8888

Which is not needed because Singularity has no network isolation

Package management

It can be difficult to guess in advance which software libraries are needed in the final workflow. Instead, update the workflow requirements as you go using one of the package managers available for Python.

conda

Conda is recommended for package management because it has better dependency management and support for compiled libraries. When executing the notebook step interactively, install package as needed using (the easiest way to access the container’s command line in this situation is Jupyter Lab’s terminal interface):

conda install PACKAGE [PACKAGE ...]

Update the environment requirements with:

conda env export > containers/environment.yml

On the next use of the Docker image, Popper will rebuild it with the updated requirements (Note: this is triggered byCOPY environment.yml in the Dockerfile).

pip

You can adapt the process decribed for conda to pip:

pip install PACKAGE [PACKAGE ...]
pip freeze > containers/requirements.txt

Modify the run command RUN in the Dockerfile to:

RUN pip install -r requirements.txt

Seperating docker images

Some workflows have conflicting software requirements between steps, for instance if two steps require different versions of a library. In this case, organize your container definitions as follows:

└── containers
    ├── step_A 
    |   ├── Dockerfile
    |   └── environment.yml
    └── step_B
        ├── Dockerfile
        └── environment.yml

Then, in wf.yml:

- id: "step_A"
  uses: "./containers/step_A/"
# ...

- id: "step_b"
  uses: "./containers/step_B/

Models and visualization

Following the above, automate the other steps in your workflow using Popper. This section shows examples for:

• fitting a model to data
• generating model evaluation plots
• using the model to make predictions on a hold-out dataset

A first file, src/models.py defines the model this workflow uses:

from sklearn import impute, preprocessing, compose, pipeline, linear_model, multioutput

def _get_preprocessor(num_features , cat_features):

    num_transformer = pipeline.Pipeline([
        ("scale", preprocessing.StandardScaler()),
        ("impute", impute.KNNImputer(n_neighbors = 10)),
    ])

    cat_transformer = pipeline.Pipeline([
        ("impute", impute.SimpleImputer(strategy = "constant", fill_value = "missing")),
        ("encode", preprocessing.OneHotEncoder(drop = "first")),
    ])

    preprocessor = compose.ColumnTransformer(
        [("num", num_transformer, num_features), 
        ("cat", cat_transformer, cat_features)
    ])
    return preprocessor

def get_lr_model(num_features, cat_features, C = 1.0):

    model = pipeline.Pipeline([
        ("pre", _get_preprocessor(num_features, cat_features)),
        ("model", multioutput.MultiOutputClassifier(
                    linear_model.LogisticRegression(penalty="l1", C = C, solver = "saga")
        )),
    ])
    return model

A second script, src/predict.py, uses this model to generate the predictions on the hold-out dataset:

import pandas as pd
import os
from models import get_lr_model

DATA_PATH = "data/raw"
PRED_PATH = "results/predictions"

if __name__ == "__main__":

   X_train = pd.read_csv(os.path.join(DATA_PATH, "training_set_features.csv")).drop(
       "respondent_id", axis = 1
   )

   X_test = pd.read_csv(os.path.join(DATA_PATH, "test_set_features.csv")).drop(
       "respondent_id", axis = 1
   )

   y_train = pd.read_csv(os.path.join(DATA_PATH, "training_set_labels.csv")).drop(
       "respondent_id", axis = 1
   )

   sub = pd.read_csv(os.path.join(DATA_PATH, "submission_format.csv"))

   num_features = X_train.columns[X_train.dtypes != "object"].values
   cat_features = X_train.columns[X_train.dtypes == "object"].values

   model = get_lr_model(num_features, cat_features, 1)
   model.fit(X_train, y_train)
   preds = model.predict_proba(X_test)

   sub["h1n1_vaccine"] = preds[0][:, 1]
   sub["seasonal_vaccine"] = preds[1][:, 1]
   sub.to_csv(os.path.join(PRED_PATH, "baseline_pred.csv"), index = False)

Add this script as a step in the Popper workflow. This must come after the get_data step

- id: "predict"
  uses: "./containers/"
  args: ["python", "src/predict.py"]

Notes:

• This use the same container as in the notebook step. Again, the final, ‘canonical’ analysis should be developed in the same environment as exploratory code.

Similarly, add src/evaluate_model.py, which generates model performance plots, to the workflow.

import matplotlib.pyplot as plt
import matplotlib as mpl
import numpy as np
import os
import pandas as pd
import seaborn as sns
from sklearn.model_selection import cross_val_score
from models import get_lr_model

DATA_PATH = "data/raw"
FIG_PATH = "output/figures"

if __name__ == "__main__":
    mpl.rcParams.update({"figure.autolayout": True, "figure.dpi": 150})
    sns.set()

    X_train = pd.read_csv(os.path.join(DATA_PATH, "training_set_features.csv")).drop(
        "respondent_id", axis=1
    )
    y_train = pd.read_csv(os.path.join(DATA_PATH, "training_set_labels.csv")).drop(
        "respondent_id", axis=1
    )

    num_features = X_train.columns[X_train.dtypes != "object"].values
    cat_features = X_train.columns[X_train.dtypes == "object"].values

    Cs = np.logspace(-2, 1, num = 10, base = 10)
    auc_scores = cross_val_score(
        estimator = get_model(num_features, cat_features, C),
        X = X_train,
        y = y_train,
        cv = 5,
        n_jobs = -1,
        scoring = "roc_auc",
    )

    fig, ax = plt.subplots()
    ax.plot(Cs, auc_scores)
    ax.vlines(
      Cs[np.argmax[auc_scores]], 
      ymin = 0.82, 
      ymax = 0.86, 
      colors = "r", 
      linestyle = "dotted"
    )
    ax.annotate(
      "$C = 0.464$ \n ROC AUC ={:.4f}".format(np.max(auc_scores)), 
      xy = (0.5, 0.835)
    )
    ax.set_xscale("log")
    ax.set_xlabel("$C$")
    ax.grid(axis = "x")
    ax.legend(["AUC", "best $C$"])
    ax.set_title("AUC for different values of $C$")
    fig.savefig(os.path.join(FIG_PATH, "lr_reg_performance.png"))

Use a similar step to the previous one:

- id: "figures"
  uses: "./"
  args: ["python, src/evaluate_model.py"]

Notes:

These steps each read data from data/ and output to results/. It is good practice to keep the input and outputs of a workflow separate to avoid accidently modifying the original data, which is considered immutable.

Building a LaTeX paper

Wrap the build of the paper in your Popper workflow. This is useful to ensure that the pdf is always built with the most up-to-date data and figures.

- id: "paper"
  uses: "docker://blang/latex:ctanbasic"
  args: ["latexmk", "-pdf", "paper.tex"]
  dir: "/workspace/paper"

Notes:

• This step uses a basic LaTeX installation. For more sophisticated needs, use a full TexLive image
• dir is set to workspace/paper so that Popper looks for and outputs files in the paper/ folder

Conclusion

This is the final workflow:

steps:
- id: "dataset"
  uses: "docker://jacobcarlborg/docker-alpine-wget"
  args: ["sh", "src/get_data.sh", "data"]
 
- id: "notebook"
  uses: "./"
  args: ["jupyter", "--version"] 
  options: 
    ports: 
      8888/tcp: 8888

- id: "predict"
  uses: "./"
  args: ["python, src/predict.py"]
    
- id: "figures"
  uses: "./"
  args: ["python, src/evaluate_model.py"]
    
- id: "paper"
  uses: "docker://blang/latex:ctanbasic"
  args: ["latexmk", "-pdf", "paper.tex"]
  dir: "/workspace/paper"

And this is the final project structure:

├──LICENSE                                 
├── README.md                <- The top-level README.
├── wf.yml                   <- Definition of the workflow.
├── containers               
|   ├── Dockerfile           <- Definition of the OS environment.
|   └── environment.yml      <- Definition of the Python environment.
├── data                     <- The original, immutable data dump.
├── results             
|   ├── models               <- Serialized models, predictions, model summaries.
|   └── figures              <- Graphics created during analysis.
├── paper                    <- Generated analysis as PDF, LaTeX.
│   ├── paper.tex
|   └── referenced.bib
└── src                      <- Python source code for this project.
    ├── notebooks            <- Jupyter notebooks.
    ├── get_data.sh          <- Script for downloading the original data dump.
    ├── models.py            <- Script defining models.
    ├── predict.py           <- Script for generating model predictions.
    └── evaluate_model.py    <- Script for generating model evaluation plots.

To re-run the entire workflow, use:

popper run -f wf.yml

Computational research with R and RStudio Server

This guide explains how to use Popper to develop and run reproducible workflows for computational research in fields such as bioinformatics, machine learning, physics or statistics. Computational research with R relies on complex software dependencies that are difficult to port across environments. In addition, a typical workflow involves multiple dependent steps which will be hard to replicate if not properly documented. Popper offers a solution to these challenges:

• Poppers abstracts over software environments with Linux containers.
• Poppers forces you to define your workflow explicetely such that it can be re-run in in a single command.

Popper thus provides an open-source alternative to managed solutions such as Code Ocean for reproducible computational research.

Pre-requisites

You should have basic knowledge of git, the command line and R (code snippets in this guide use the tidyverse libraries).

In addition, you should be familiar with the concepts introduced in the Getting Started section. This guide uses examples from machine learning but no prior knowledge of the field is required.

By default, this guide assumes that you use the Docker container engine, but highlights where the workflow will differ if you use another engine.

Getting started

The examples presented in this guide come from a workflow developed for the Flu Shot Learning research competition on Driven Data. This workflow shows examples of using Popper to automate common tasks in computational research with R:

• downloading data
• using R Markdown
• fitting/simulating a model using tidymodels
• visualizing the results with ggplot2
• building a LaTeX paper with up-to-date results

To help follow allong, see this repository with the final version of the workflow. To adapt the advice in this guide to your own project, get started with this Cookiecutter template for Popper.

Initial project structure

├── LICENSE                                 
├── README.md                <- The top-level README.
├── data                     <- The original, immutable data dump.
├── output             
|   ├── models               <- Serialized models, predictions, model summaries.
|   └── figures              <- Graphics created during analysis.
├── paper                    <- Generated analysis as PDF, LaTeX.
│   ├── paper.tex
|   └── referenced.bib
└── src                      <- R source code for this project.
    ├── notebooks            <- RMarkdown notebooks.
    ├── get_data.sh          <- Script for downloading the original data dump.
    ├── models.py            <- Script defining models.
    ├── predict.py           <- Script for generating model predictions.
    └── evaluate_model.py    <- Script for generating model evaluation plots.

Getting data

Your workflow should automate downloading or generating data to ensure that it uses the correct, up-to-date version of the data. In this example, you can download data with a simple shell script:

#!/bin/sh
cd $1

wget "https://s3.amazonaws.com/drivendata-prod/data/66/public/test_set_features.csv" --no-check-certificate
wget "https://s3.amazonaws.com/drivendata-prod/data/66/public/training_set_labels.csv" --no-check-certificate
wget "https://s3.amazonaws.com/drivendata-prod/data/66/public/training_set_features.csv" --no-check-certificate

echo "Files downloaded: $(ls)"

Now, wrap this step using a Popper workflow. In a new file wf.yml at the root of the folder,

steps:
- id: "dataset"
  uses: "docker://jacobcarlborg/docker-alpine-wget"
  args: ["src/get_data.sh", "data"]

Notes:

• pick a Docker image that contains the necessary utilities. For instance, a default Alpine image does not include wget.

Using RStudio Server

This sections explains how to use Popper to launch RStudio Server, which provides a convenient environment for exploratory work. Refactoring successful experiments into your final workflow is easier if you keep the software environment consistent between both. Thus, you should do both your exploratory and “canonical” work in the same container.

To run RStudio Server, first add a new step to your workflow in wf.yml

- id: "rstudio"
  uses: "getpopper/r/verse:3.6.2"
  runs: ["r", "--version"]
  options:
    ports:
      8787: 8787

This step uses the getpopper/r/verse image. getpopper on Dockerhub hosts a library of Docker images configured to work well with Popper and RStudio.

Notes:

• ports is set to {8787: 8787} which is necessary for the host machine to connect
• the container is based by default on the Rocker verse image, which includes the tidyverse libraries and latex. If you do not plan on using tidyverse or Latex, using the getpopper/R/rstudio image (based on rocker/rstudio) will make for smaller images sizes

Go to localhost:8787 in your browser to access RStudio Server. Log in with username and password rstudio.

Using other container engines

The above steps are for Docker. If you use Singularity, omit

options:
  ports:
    8787/tcp: 8787

Which is not needed because Singularity has no network isolation.

Package and image management

To manage project dependencies, you should use a fully container-based apporach. R provides a default dependency management throughs its packaging features, but are not well suited to pinning exact dependencies. While more modern alternatives exist (packrat and renv), both make assumptions that fit poorly into Popper workflows if you also want to use RStudio.

Instead, you should use containerit, a R package which automatically builds a Dockerfile from the packages loaded in the current environment.

For instance, this workflow uses the tidyverse and tidymodels libraries. The base Docker image used in the following does not include tidymodels, so it needs to be installed. In the RStudio Server prompt,

install.packages("tidymodels")

Furthermore, this workflow uses an optional tidymodels dependencies, glmnet, for fitting a regularized logistic regress

install.packages("glmnet")

Load containerit:

library(containerit)

Create a Dockerfile from the current R session

library(tidymodels)
library(tidyverse)
library(glmnet)
my_dockerfile <- containerit::dockerfile(
  image = "getpopper/r/verse:3.6.2", 
  maintainer = "apoirel@ucsc.edu",
  container_workdir = NULL
)

Alternatively, if src/ were already populated with the souce code for the project, it would be possible to create a Dockerfile for a set of files:

my_dockerfile <- containerit::dockerfile(from = "./src",
  image = "getpopper/r/verse:3.6.2", 
  maintainer = "apoirel@ucsc.edu",
  container_workdir = NULL
)

Write the Dockerfile:

containerit::write(my_dockerfile)

This is the generated Dockerfile:

FROM getpopper/verse:3.6.2
LABEL maintainer="apoirel@ucsc.edu"
RUN ["install2.r", "dplyr", "forcats", "ggplot2", "purrr", "readr", "stringr", "tibble", "tidyr", "tidyverse", "rsample", "parsnip", "recipes", "workflows", "tune", "yardstick", "broom", "dials", "tidymodels", "glmnet"]
EXPOSE 8787
CMD ["R"]

At this point, you should change your workflow to use this Dockerfile with other steps using R. (uses: ./)

Models and visualization

Following the above, automate the other steps in your workflow using Popper. This section shows examples for:

• fitting a model to data
• generating model evaluation plots
• using the model to make predictions on a hold-out dataset

In this example, modeling is done using the tidymodels libraries.

A first file, src/models.py defines the data pre-processing steps the model will use:

library(tidyverse)
library(tidymodels)

get_preprocessor <- function(df_train, target, ignored) {
    df_train <- df_train %>% select(!ignored)
    rec <-
        recipe(as.formula(paste(target, "~ .")), data = df_train) %>% 
        step_medianimpute(all_numeric()) %>% 
        step_normalize(all_numeric(), -all_outcomes()) %>% 
        step_unknown(all_nominal()) %>% 
        step_dummy(all_nominal()) %>% 
        step_num2factor(
          target, 
          transform = function(x) as.integer(x + 1), 
          levels = c("0", "1"),
          skip=TRUE
        )
    return(rec)
}

A second script, src/predict.R, uses this to generate the predictions on the hold-out dataset

library(tidyverse)
library(tidymodels)

DATA_PATH = "data"
OUTPUT_PATH = "output"

source("src/models.R")

df_train <- read_csv(paste(DATA_PATH, "training_set_features.csv", sep = "/"))
y_train <- read_csv(paste(DATA_PATH, "training_set_labels.csv", sep = "/"))
df_test <- read_csv(paste(DATA_PATH, "test_set_features.csv", sep = "/"))
df_submission <- read_csv(paste(DATA_PATH, "submission_format.csv", sep = "/"))

df_train <- 
    left_join(df_train, y_train, on = "respondent_id", keep = FALSE) %>% 
    select(!"respondent_id")

get_predictions <- function(target, ignored, df_train, df_test) {
    lr_model <- 
        logistic_reg(penalty = 0.01, mixture = 1) %>% 
        set_engine("glmnet")
    
    predictions <-
        workflow() %>%
        add_recipe(get_preprocessor(df_train, target, ignored)) %>%
        add_model(lr_model) %>%
        fit(data = df_train) %>%
        predict(df_test, type = "prob") %>% # targets are probabilities
        pull(".pred_1") # we want the probability *being* vaccinated

    return(predictions)
}

preds_seasonal <- 
    get_predictions("seasonal_vaccine", "h1n1_vaccine", df_train, df_test)

preds_h1n1 <- 
    get_predictions("h1n1_vaccine", "seasonal_vaccine", df_train, df_test)

# save predictions to submission file
df_submission %>%
    mutate(h1n1_vaccine = preds_h1n1) %>%
    mutate(seasonal_vaccine = preds_seasonal) %>%
    write_csv(paste(OUTPUT_PATH, "submission.csv", sep = "/"))

As this as a set in the Popper workflow. This must come after the get_data step

- id: "predict"
  uses: "./"
  args: ["Rscript", "predict.R"]

Notes:

• This use the same container as in the rstudio step. Again, the final, ‘canonical’ analysis should be developed in the same environment as exploratory code.

Similary, add src/evaluate_model.R, which generates model performance plots, to the workflow

library(tidyverse)
library(tidymodels)

DATA_PATH = "data"
OUTPUT_PATH = "output"

source("src/models.R")

df_train <- read_csv(paste(DATA_PATH, "training_set_features.csv", sep = "/"))
y_train <- read_csv(paste(DATA_PATH, "training_set_labels.csv", sep = "/"))

df_train <- 
    left_join(df_train, y_train, on = "respondent_id", keep = FALSE) %>% 
    select(!"respondent_id")

get_cv_results <- function(df_train, target, ignored) {

    # define model
    lr_model <-
        logistic_reg(penalty = tune(), mixture = 1) %>%
        set_engine("glmnet")

    wf <-
        workflow() %>%
        add_recipe(get_preprocessor(df_train, target, ignored)) %>% 
        add_model(lr_model) 

    # cv parameters
    folds <- df_train %>% vfold_cv(v = 5)
    lr_grid <- 
        grid_regular(
            penalty(range = c(-2,1), trans = log10_trans()), 
            levels = 10
        )

    # collect cv results
    cv_res <- 
        wf %>%
        tune_grid(
            resamples = folds,
            grid = lr_grid,
            metric = metric_set(roc_auc)
        ) %>%
        collect_metrics()

    # plot_results
    cv_res %>%
    ggplot(aes(penalty, mean)) +
    geom_line(size = 1.2, color = "red", alpha = 0.5) + 
    geom_point(color = "red") + 
    scale_x_log10(labels = scales::label_number()) +
    scale_color_manual(values = c("#CC6666")) +
    ggtitle(expression(paste("AUC for different ", L[1], " penalties")))

    ggsave(
        paste("cv_", target, ".png", sep = ""), 
        path = paste(OUTPUT_PATH, "figures", sep = "/")
    )
}

get_cv_results(df_train, "h1n1_vaccine", "seasonal_vaccine")
get_cv_results(df_train, "seasonal_vaccine", "h1n1_vaccine")    

- id: "figures"
  uses: "./"
  args: ["Rscript", "evaluate_model.R"]

Note that these steps each read data from data/ and output to output/. It is good practice to keep the input and outputs of a workflow separate to avoid accidently modifying the original data, which is considered immutable.

Building a PDF paper

Wrap the build of the final paper or report in your Popper workflow. This is useful to ensure that the pdf is always built with the most up-to-date data and figures.

Latex

This is the step for building a LaTeX paper. Note we use the same image as in previous steps since rocker/verse includes a full LaTeX installation.

- id: "paper"
  uses: "./"
  args: ["latexmk", "-pdf", "paper.tex"]
  dir: "/workspace/paper"

RMarkdown

Many R users find it more convenient to write up the final analysis directly in RMarkdown and then knit the document to HTML or pdf. You can easily modify the above step to support this workflow.

- id: "paper"
  uses: "./"
  args: ["R", "-e", "library(rmarkdown);rmarkdown::render("paper/paper.Rmd", output_format="all")"]
  dir: "/workspace/paper"

Conclusion

This is the final workflow, assuming the paper is written in LaTeX

steps:
- id: "dataset"
  uses: "docker://jacobcarlborg/docker-alpine-wget"
  args: ["sh", "src/get_data.sh", "data"]

- id: "rstudio"
  uses: "./"
  args: ["rstudio-server", "start"]
  options:
    ports:
      8787: 8787
    
- id: "figures"
  uses: "./"
  args: ["Rscript", "evaluate_model.R"]

- id: "predict"
  uses: "./"
  args: ["Rscript", "predict.R"]

- id: "paper"
  uses: "./" 
  args: ["latexmk", "-pdf", "paper.tex"]
  dir: "/workspace/paper"

And this is is the final project structure

├── LICENSE                                 
├── README.md                <- The top-level README.
├── wf.yml                   <- Definition of the workflow.
├── Dockerfile               <- Dockerfile used by the workflow.
├── data                     <- The original, immutable data dump.
├── output             
|   ├── models               <- Serialized models, predictions, model summaries.
|   └── figures              <- Graphics created during analysis.
├── paper                    <- Generated analysis as PDF, LaTeX.
│   ├── paper.tex            <- LaTeX source for the paper. 
|   └── referenced.bib
└── R                        <- R source code for this project.
    ├── notebooks            <- Exploratory Rmarkdown notebooks.
    ├── get_data.sh          <- Script for downloading the original data dump.
    ├── models.R             <- Script defining models.
    ├── predict.R            <- Script for generating model predictions.
    └── evaluate_model.R     <- Script for generating model evaluation plots.