build: add Dockerfile (#188)

Co-authored-by: Foivos Gypas <fgypas@gmail.com>

Author: uniqueg

.github/workflows/ci.yml

@@ -209,8 +209,38 @@ jobs:
       - name: Run test script
         run: bash tests/test_integration_workflow_with_conda/test.local.sh
 
-      - name: Run htsinfer test script
+      - name: Run HTSinfer workflow test script
         run: bash tests/test_htsinfer_with_conda/test.local.sh
 
-      - name: Run SRA downloads workflow
+      - name: Run SRA downloads workflow test script
         run: bash tests/test_sra_download_with_conda/test.local.sh
+
+  integration-docker:
+
+    needs:
+      - snakemake-graphs-format
+    runs-on: ubuntu-latest
+    defaults:
+      run:
+        shell: bash -l {0}
+    steps:
+
+      - name: Checkout ZARP repository
+        uses: actions/checkout@v4
+
+      - name: Setup Miniforge with ZARP environment
+        uses: conda-incubator/setup-miniconda@v3
+        with:
+          environment-file: install/environment.dev.yml
+          miniforge-version: latest
+          conda-remove-defaults: true
+          channel-priority: strict
+          auto-update-conda: true
+          auto-activate-base: false
+          activate-environment: zarp
+
+      - name: Run test script
+        run: bash tests/test_integration_workflow_with_docker/test.local.sh
+
+      - name: Clean up
+        run: rm -rf data%

Dockerfile

@@ -0,0 +1,36 @@
+FROM continuumio/miniconda3:24.7.1-0
+
+COPY install/environment.yml /environment.yml
+COPY workflow /workflow
+COPY resources /resources
+COPY tests/input_files/config.yaml /config.yaml
+COPY tests/input_files/samples.tsv /samples.tsv
+COPY tests/input_files/rule_config.yaml /rule_config.yaml
+COPY tests/input_files/project1/synthetic.mate_1.fastq.gz /project1/synthetic.mate_1.fastq.gz
+COPY tests/input_files/project1/synthetic.mate_2.fastq.gz /project1/synthetic.mate_2.fastq.gz
+COPY tests/input_files/project2/synthetic.mate_1.fastq.gz /project2/synthetic.mate_1.fastq.gz
+COPY tests/input_files/homo_sapiens/annotation.gtf /annotation.gtf
+COPY tests/input_files/homo_sapiens/genome.fa /genome.fa
+
+RUN sed -i 's#  - conda-forge##' workflow/envs/STAR.yaml && \
+  sed -i 's#2.7.11#2.7.10#' workflow/envs/STAR.yaml && \
+  sed -i 's#../input_files/project1/#/project1/#g' /samples.tsv && \
+  sed -i 's#../input_files/project2/#/project2/#g' /samples.tsv && \
+  sed -i 's#../input_files/homo_sapiens/##g' /samples.tsv && \
+  sed -i 's#../input_files/##' /config.yaml
+
+RUN conda install -c conda-forge mamba --yes && \
+  mamba env create -f /environment.yml && \
+  conda clean --all --yes
+
+RUN echo "source activate zarp" > ~/.bashrc
+
+ENV SNAKEMAKE_CONDA_PREFIX="/conda_envs"
+ENV PATH=/opt/conda/envs/zarp/bin:$PATH
+
+RUN snakemake -p --snakefile /workflow/Snakefile --configfile /config.yaml --cores 4 --use-conda --conda-create-envs-only --verbose && \
+  conda clean --all --yes
+
+RUN rm /config.yaml /samples.tsv /rule_config.yaml /project1/synthetic.mate_1.fastq.gz  /project1/synthetic.mate_2.fastq.gz /project2/synthetic.mate_1.fastq.gz
+
+RUN mkdir -p /data

tests/input_files/config_docker.yaml

@@ -0,0 +1,18 @@
+---
+  # Required fields
+  samples: "data/samples_docker.tsv"
+  output_dir: "data/results"
+  log_dir: "data/logs"
+  cluster_log_dir: "data/logs/cluster"
+  kallisto_indexes: "data/results/kallisto_indexes"
+  salmon_indexes: "data/results/salmon_indexes"
+  star_indexes: "data/results/star_indexes"
+  alfa_indexes: "data/results/alfa_indexes"
+  # Optional fields
+  rule_config: "data/rule_config.yaml"
+  report_description: "No description provided by user"
+  report_logo: "../../images/logo.128px.png"
+  report_url: "https://zavolan.biozentrum.unibas.ch/"
+  author_name: "NA"
+  author_email: "NA"
+...

tests/input_files/samples_docker.tsv

@@ -0,0 +1,3 @@
+sample	seqmode	fq1	index_size	kmer	fq1_3p	fq1_5p	organism	gtf	genome	sd	mean	libtype	fq1_polya_3p	fq1_polya_5p	fq2	fq2_3p	fq2_5p	fq2_polya_3p	fq2_polya_5p
+synthetic_10_reads_paired_synthetic_10_reads_paired	pe	data/project1/synthetic.mate_1.fastq.gz	75	31	AGATCGGAAGAGCACA	XXXXXXXXXXXXX	homo_sapiens	data/annotation.gtf	data/genome.fa	100	250	ISF	AAAAAAAAAAAAAAAAA	XXXXXXXXXXXXXXXXX	data/project1/synthetic.mate_2.fastq.gz	AGATCGGAAGAGCGT	XXXXXXXXXXXXX	XXXXXXXXXXXXXXXXX	TTTTTTTTTTTTTTTTT
+synthetic_10_reads_mate_1_synthetic_10_reads_mate_1	se	data/project2/synthetic.mate_1.fastq.gz	75	31	AGATCGGAAGAGCACA	XXXXXXXXXXXXX	homo_sapiens	data/annotation.gtf	data/genome.fa	100	250	SF	AAAAAAAAAAAAAAAAA	XXXXXXXXXXXXXXXXX	XXXXXXXXXXXXX	XXXXXXXXXXXXX	XXXXXXXXXXXXX	XXXXXXXXXXXXX	XXXXXXXXXXXXX

tests/test_integration_workflow_with_docker/test.local.sh

@@ -0,0 +1,45 @@
+#!/bin/bash
+
+# Tear down test environment
+cleanup () {
+    rc=$?
+    rm -rf .cache/
+    rm -rf .config/
+    rm -rf .fontconfig/
+    rm -rf .java/
+    rm -rf .snakemake/
+    cd $user_dir
+    echo "Exit status: $rc"
+}
+trap cleanup EXIT
+
+# Set up test environment
+set -eo pipefail  # ensures that script exits at first command that exits with non-zero status
+set -u  # ensures that script exits when unset variables are used
+set -x  # facilitates debugging by printing out executed commands
+user_dir=$PWD
+script_dir="$(cd "$(dirname "${BASH_SOURCE[0]}")" >/dev/null 2>&1 && pwd)"
+cd $script_dir
+
+mkdir -p data
+cp ../../tests/input_files/homo_sapiens/genome.fa data/genome.fa
+cp ../../tests/input_files/homo_sapiens/annotation.gtf data/annotation.gtf
+cp -r ../../tests/input_files/project1 data/project1
+cp -r ../../tests/input_files/project2 data/project2
+cp -r ../../tests/input_files/config_docker.yaml data/config_docker.yaml
+cp ../../tests/input_files/rule_config.yaml data/rule_config.yaml
+cp ../../tests/input_files/samples_docker.tsv data/samples_docker.tsv
+
+# Pull the zarp container
+docker pull zavolab/zarp:1.0.0-rc.1
+
+# Run tests with Docker
+docker run \
+    --platform linux/x86_64 \
+    --mount type=bind,source=$script_dir/data,target=/data \
+    zavolab/zarp:1.0.0-rc.1 \
+    snakemake \
+    -p \
+    --snakefile /workflow/Snakefile \
+    --configfile data/config_docker.yaml \
+    --cores 4 --use-conda --verbose