Containerization of workflow

.github/workflows/build_and_test.yml

@@ -0,0 +1,93 @@
+name: build containers and run tests
+
+on:
+  pull_request:
+    branches:
+      - 'main'
+  workflow_dispatch:
+
+
+jobs:
+  Setup_and_build:
+    runs-on: ubuntu-latest
+    steps:
+      - uses: actions/checkout@v3
+
+      - name: Setup Mamba
+        uses: mamba-org/setup-micromamba@v1
+        with:
+          cache-environment: true
+          post-cleanup: 'all'
+          environment-file: env.yml
+          init-shell: bash
+
+      - name: Install local python package
+        run: |
+          pip install . --no-deps
+        shell: micromamba-shell {0}
+
+      - name: build containers
+        run: |
+          python containers/build_containers.py
+        env:
+          TOKEN: ${{ secrets.GITHUB_TOKEN }}
+        shell: micromamba-shell {0}
+
+      - name: zip built containers
+        run: |
+          cd ./containers/
+          tar -czvf containers.tar.gz builtcontainers.json $(find . -type f -name "*.tar" -printf '%f ')
+
+
+      - name: Upload container artifacts
+        uses: actions/upload-artifact@v3
+        with:
+          name: built_containers
+          path: ./containers/containers.tar.gz
+
+  Test:
+    runs-on: ubuntu-latest
+    needs: Setup_and_build
+    steps:
+      - uses: actions/checkout@v3
+
+      - uses: actions/download-artifact@v3
+        with:
+          name: built_containers
+
+      - name: move artifact
+        run: |
+          mv ./containers.tar.gz ./containers/containers.tar.gz
+
+      - name: unzip built containers
+        run: |
+          cd ./containers/
+          tar -xzvf containers.tar.gz
+          cd ..
+
+      - name: Setup Apptainer
+        uses: eWaterCycle/setup-apptainer@v2
+
+      - name: Setup Mamba
+        uses: mamba-org/setup-micromamba@v1
+        with:
+          cache-environment: true
+          post-cleanup: 'all'
+          environment-file: env.yml
+          init-shell: bash
+
+      - name: Install local python package
+        run: |
+          pip install . --no-deps
+        shell: micromamba-shell {0}
+
+      - name: convert containers
+        run: |
+          python containers/convert_artifact_containers_for_apptainer.py
+
+      - name: download existing containers
+        run: |
+          python containers/pull_published_containers.py
+        shell: micromamba-shell {0}
+
+      ## rest of the testing suite here

.github/workflows/publish_containers.yaml

@@ -0,0 +1,63 @@
+name: Publish containers
+
+on:
+  release:
+    types:
+      - published
+  workflow_dispatch:
+
+
+jobs:
+    Upload:
+        runs-on: ubuntu-latest
+        steps:
+          - uses: actions/checkout@v3
+
+          - name: Download artifact
+            id: download-artifact
+            uses: dawidd6/action-download-artifact@v3
+            with:
+              github_token: ${{ secrets.GITHUB_TOKEN }}
+              workflow: build_and_test.yml
+              name: built_containers
+              skip_unpack: false
+
+          - name: move artifact
+            run: |
+              mv ./containers.tar.gz ./containers/containers.tar.gz
+
+          - name: unzip built containers
+            run: |
+              cd ./containers/
+              tar -xzvf containers.tar.gz
+              cd ..
+
+          - name: Setup Mamba
+            uses: mamba-org/setup-micromamba@v1
+            with:
+              cache-environment: true
+              post-cleanup: 'all'
+              environment-file: env.yml
+              init-shell: bash
+
+          - name: Install local python package
+            run: |
+              pip install . --no-deps
+            shell: micromamba-shell {0}
+
+          - name: Login to GitHub Container Registry
+            uses: docker/login-action@v3
+            with:
+              registry: ghcr.io
+              username: ${{ github.actor }}
+              password: ${{ secrets.GITHUB_TOKEN }}
+
+          - name: Add artifacted containers to docker daemon
+            run: |
+              python containers/add_OCI_to_docker_engine.py
+            shell: micromamba-shell {0}
+
+          - name: tag and push containers
+            run: |
+              python containers/tag_and_push_containers.py
+            shell: micromamba-shell {0}

ViroConstrictor/__main__.py

@@ -23,6 +23,10 @@
 from ViroConstrictor.runconfigs import GetSnakemakeRunDetails, WriteYaml
 from ViroConstrictor.runreport import WriteReport
 from ViroConstrictor.update import update
+from ViroConstrictor.workflow.containers import (
+    construct_container_bind_args,
+    download_containers,
+)
 
 
 def get_preset_warning_list(
@@ -67,7 +71,13 @@ def get_preset_warning_list(
 This applies to the following samples:\n{''.join(samples)}"""
         preset_score_warnings.append(warn)
 
-    p_fallbackwarning_df = sample_info_df.loc[sample_info_df["PRESET_SCORE"] == 0.0]
+    # check if the preset score is larger or equal than 0.0 and smaller than 0.000001 (1e-6)
+    # We do this because the preset score is a float and we want to check if it is within a certain range as floating point equality checks are not reliable
+    p_fallbackwarning_df = sample_info_df.loc[
+        (sample_info_df["PRESET_SCORE"] >= 0.0)
+        & (sample_info_df["PRESET_SCORE"] < 1e-6)
+    ]
+
     targets, presets = (
         (
             list(x)
@@ -151,7 +161,19 @@ def main() -> NoReturn:
         inputs_obj=parsed_input, samplesheetfilename="samples_main"
     )
 
+    # if configured to use containers, check if they are available and download them if necessary
+    # TODO: add the verbosity flag to the download_containers function and update log message to reflect this
+    if (
+        snakemake_run_details.snakemake_run_conf["use-singularity"]
+        and download_containers(snakemake_run_details.snakemake_run_conf) != 0
+    ):
+        log.error(
+            "Failed to download containers required for workflow.\nPlease check the logs and your settings for more information and try again later."
+        )
+        sys.exit(1)
+
     log.info(f"{'='*20} [bold yellow] Starting Main Workflow [/bold yellow] {'='*20}")
+
     status: bool = False
     if parsed_input.user_config["COMPUTING"]["compmode"] == "local":
         status = snakemake.snakemake(
@@ -160,22 +182,29 @@ def main() -> NoReturn:
             cores=snakemake_run_details.snakemake_run_conf["cores"],
             use_conda=snakemake_run_details.snakemake_run_conf["use-conda"],
             conda_frontend="mamba",
+            use_singularity=snakemake_run_details.snakemake_run_conf["use-singularity"],
+            singularity_args=construct_container_bind_args(parsed_input.samples_dict),
             jobname=snakemake_run_details.snakemake_run_conf["jobname"],
             latency_wait=snakemake_run_details.snakemake_run_conf["latency-wait"],
             dryrun=snakemake_run_details.snakemake_run_conf["dryrun"],
+            force_incomplete=snakemake_run_details.snakemake_run_conf["force-incomplete"],
             configfiles=[
                 WriteYaml(
                     snakemake_run_details.snakemake_run_parameters,
                     f"{parsed_input.workdir}/config/run_params.yaml",
-                )
+                ),
+                WriteYaml(
+                    snakemake_run_details.snakemake_run_conf,
+                    f"{parsed_input.workdir}/config/run_configs.yaml",
+                ),
             ],
-            restart_times=3,
-            keepgoing=True,
+            restart_times=snakemake_run_details.snakemake_run_conf["restart-times"],
+            keepgoing=snakemake_run_details.snakemake_run_conf["keep-going"],
             quiet=["all"],  # type: ignore
             log_handler=[
                 ViroConstrictor.logging.snakemake_logger(logfile=parsed_input.logfile)
             ],
-            printshellcmds=False,
+            printshellcmds=snakemake_run_details.snakemake_run_conf["printshellcmds"],
         )
     if parsed_input.user_config["COMPUTING"]["compmode"] == "grid":
         status = snakemake.snakemake(
@@ -185,23 +214,31 @@ def main() -> NoReturn:
             nodes=snakemake_run_details.snakemake_run_conf["cores"],
             use_conda=snakemake_run_details.snakemake_run_conf["use-conda"],
             conda_frontend="mamba",
+            use_singularity=snakemake_run_details.snakemake_run_conf["use-singularity"],
+            singularity_args=construct_container_bind_args(parsed_input.samples_dict),
             jobname=snakemake_run_details.snakemake_run_conf["jobname"],
             latency_wait=snakemake_run_details.snakemake_run_conf["latency-wait"],
             drmaa=snakemake_run_details.snakemake_run_conf["drmaa"],
             drmaa_log_dir=snakemake_run_details.snakemake_run_conf["drmaa-log-dir"],
             dryrun=snakemake_run_details.snakemake_run_conf["dryrun"],
+            force_incomplete=snakemake_run_details.snakemake_run_conf["force-incomplete"],
             configfiles=[
                 WriteYaml(
                     snakemake_run_details.snakemake_run_parameters,
                     f"{parsed_input.workdir}/config/run_params.yaml",
-                )
+                ),
+                WriteYaml(
+                    snakemake_run_details.snakemake_run_conf,
+                    f"{parsed_input.workdir}/config/run_configs.yaml",
+                ),
             ],
-            restart_times=3,
-            keepgoing=True,
+            restart_times=snakemake_run_details.snakemake_run_conf["restart-times"],
+            keepgoing=snakemake_run_details.snakemake_run_conf["keep-going"],
             quiet=["all"],  # type: ignore
             log_handler=[
                 ViroConstrictor.logging.snakemake_logger(logfile=parsed_input.logfile)
             ],
+            printshellcmds=snakemake_run_details.snakemake_run_conf["printshellcmds"],
         )
 
     if snakemake_run_details.snakemake_run_conf["dryrun"] is False and status is True:
@@ -213,7 +250,11 @@ def main() -> NoReturn:
                 WriteYaml(
                     snakemake_run_details.snakemake_run_parameters,
                     f"{parsed_input.workdir}/config/run_params.yaml",
-                )
+                ),
+                WriteYaml(
+                    snakemake_run_details.snakemake_run_conf,
+                    f"{parsed_input.workdir}/config/run_configs.yaml",
+                ),
             ],
             quiet=["all"],  # type: ignore
             log_handler=[

ViroConstrictor/functions.py

@@ -83,7 +83,7 @@ def _split_paragraphs(self, text: str) -> list[str]:
         """Split text in to paragraphs of like-indented lines."""
 
         text = textwrap.dedent(text).strip()
-        text = re.sub("\n\n[\n]+", "\n\n", text)
+        text = re.sub("\n\n\n+", "\n\n", text)
 
         last_sub_indent: Optional[int] = None
         paragraphs: list[str] = []
@@ -157,7 +157,8 @@ def pathCompleter(self, text: str, state: int) -> str:
         if os.path.isdir(text):
             text += "/"
 
-        return list(glob.glob(f"{text}*"))[state]
+        # we explicitly to a list comprehension here instead of a call to the constructor as the this would otherwise break the autocompletion functionality of paths.
+        return [x for x in glob.glob(f"{text}*")][state]
 
     def createListCompleter(self, ll: list[str]) -> None:
         """

ViroConstrictor/logging.py

@@ -3,7 +3,7 @@
 import os
 import pathlib
 import re
-from typing import Any
+from typing import Any, Callable
 
 from rich.color import ANSI_COLOR_NAMES
 from rich.default_styles import DEFAULT_STYLES
@@ -219,8 +219,9 @@ def print_jobstatistics_logmessage(msg: dict) -> None:
         log.info(f"Job statistics:\n[yellow]{logmessage}[/yellow]")
 
 
-logmessage_strings_info: dict[str, Any] = {
+logmessage_strings_info: dict[str, Callable] = {
     "Activating conda environment": ColorizeLogMessagePath,
+    "Activating singularity image": ColorizeLogMessagePath,
     "Building DAG of jobs": BaseLogMessage,
     "Creating conda environment": ColorizeLogMessagePath,
     "Removing incomplete Conda environment": ColorizeLogMessagePath,
@@ -262,15 +263,11 @@ def log_handler(msg: dict) -> None:
         loglevel = msg.get("level")
         logmessage = msg.get("msg")
 
-        if loglevel == "dag_debug":
-            return None
-        if loglevel == "debug":
-            return None
-        if loglevel == "shellcmd":
+        if loglevel in ["dag_debug", "debug", "shellcmd"]:
             return None
 
         if logmessage is not None and any(
-            x for x in logmessage_suppressed_strings_warning if x in logmessage
+            x in logmessage for x in logmessage_suppressed_strings_warning
         ):
             return None