From 931a8aa1fc4af75d49e108dc2c10f327a278367a Mon Sep 17 00:00:00 2001 From: Tianhao-Gu Date: Sat, 17 Aug 2024 08:07:21 -0500 Subject: [PATCH 1/9] add bbmap tool --- .github/workflows/build-push-bbmap-image.yml | 31 ++++++++++++ src/loaders/compute_tools/bbmap/Dockerfile | 31 ++++++++++++ src/loaders/compute_tools/bbmap/bbmap.py | 50 +++++++++++++++++++ src/loaders/compute_tools/bbmap/versions.yaml | 5 ++ src/loaders/jobs/taskfarmer/task_generator.py | 2 +- 5 files changed, 118 insertions(+), 1 deletion(-) create mode 100644 .github/workflows/build-push-bbmap-image.yml create mode 100644 src/loaders/compute_tools/bbmap/Dockerfile create mode 100644 src/loaders/compute_tools/bbmap/bbmap.py create mode 100644 src/loaders/compute_tools/bbmap/versions.yaml diff --git a/.github/workflows/build-push-bbmap-image.yml b/.github/workflows/build-push-bbmap-image.yml new file mode 100644 index 00000000..0a27c123 --- /dev/null +++ b/.github/workflows/build-push-bbmap-image.yml @@ -0,0 +1,31 @@ +name: Build & Push BBMap Image to GHCR + +on: + pull_request: + types: + - opened + - reopened + - synchronize + - ready_for_review + paths: + - 'src/loaders/compute_tools/bbmap/versions.yaml' + - '.github/workflows/build-push-bbmap-image.yml' + - '.github/workflows/build-push-tool-images.yml' + + push: + branches: + - main + - master + - develop + paths: + - 'src/loaders/compute_tools/bbmap/versions.yaml' + - '.github/workflows/build-push-bbmap-image.yml' + - '.github/workflows/build-push-tool-images.yml' + +jobs: + trigger-build-push: + uses: ./.github/workflows/build-push-tool-images.yml + with: + tool_name: bbmap + version_file: 'src/loaders/compute_tools/bbmap/versions.yaml' + secrets: inherit \ No newline at end of file diff --git a/src/loaders/compute_tools/bbmap/Dockerfile b/src/loaders/compute_tools/bbmap/Dockerfile new file mode 100644 index 00000000..56f2923b --- /dev/null +++ b/src/loaders/compute_tools/bbmap/Dockerfile @@ -0,0 +1,31 @@ +FROM continuumio/miniconda3:24.5.0-0 + +# NOTE: If the tool version changes, ensure the metadata information saved after running the tool in the _run_bbmap_single method is updated +ARG BBMAP_VER=39.06 +ENV CONDA_ENV bbmap-$BBMAP_VER + +# Add Bioconda and Conda-Forge channels +RUN conda config --add channels bioconda +RUN conda config --add channels conda-forge + +# Install BBMap +ARG PYTHON_VER=3.11 +RUN conda create -n $CONDA_ENV python=$PYTHON_VER bbmap=$BBMAP_VER + +# Activate the environment +RUN echo "source activate $CONDA_ENV" >> ~/.bashrc + +# Set up directories +RUN mkdir -p /app +COPY ./ /app/collections +RUN rm -r /app/collections/.git + + +ENV PYTHONPATH /app/collections +WORKDIR /app + +ENV PY_SCRIPT=/app/collections/src/loaders/compute_tools/bbmap/bbmap.py + +RUN chmod -R 777 /app/collections + +ENTRYPOINT ["/app/collections/src/loaders/compute_tools/entrypoint.sh"] diff --git a/src/loaders/compute_tools/bbmap/bbmap.py b/src/loaders/compute_tools/bbmap/bbmap.py new file mode 100644 index 00000000..e6796afe --- /dev/null +++ b/src/loaders/compute_tools/bbmap/bbmap.py @@ -0,0 +1,50 @@ +""" +Run BBMap tool on a set of faa files. + +This tool serves a distinct purpose separate from collection tools; instead, it is suited for CDM work. +Therefore, the parser program is not compatible with data generated by this tool. + +""" +from pathlib import Path + +from src.loaders.common.loader_common_names import TOOL_METADATA +from src.loaders.compute_tools.tool_common import ToolRunner, run_command, create_tool_metadata + + +def _run_bbmap_single( + tool_safe_data_id: str, + data_id: str, + source_file: Path, + output_dir: Path, + threads_per_tool_run: int, + debug: bool) -> None: + + metadata_file = output_dir / TOOL_METADATA + if metadata_file.exists(): + print(f"Skipping {source_file} as it has already been processed.") + return + + command = [ + 'stats.sh', + 'in=' + str(source_file), + 'out=' + str(output_dir / 'result.json'), + ] + + run_command(command, output_dir if debug else None) + + # Save run info to a metadata file in the output directory for parsing later + metadata = {'tool_name': 'bbmap', + 'version': '39.06', + 'command': command, + 'data_id': data_id, + 'source_file': str(source_file),} + create_tool_metadata(output_dir, metadata) + + +def main(): + runner = ToolRunner("bbmap") + runner.parallel_single_execution(_run_bbmap_single, unzip=True) + + +if __name__ == "__main__": + main() diff --git a/src/loaders/compute_tools/bbmap/versions.yaml b/src/loaders/compute_tools/bbmap/versions.yaml new file mode 100644 index 00000000..8c38d4c5 --- /dev/null +++ b/src/loaders/compute_tools/bbmap/versions.yaml @@ -0,0 +1,5 @@ +versions: + - version: 0.1.0 + date: 2024-08-16 + notes: | + - initial BBMap implementation \ No newline at end of file diff --git a/src/loaders/jobs/taskfarmer/task_generator.py b/src/loaders/jobs/taskfarmer/task_generator.py index 444c39fe..35231696 100644 --- a/src/loaders/jobs/taskfarmer/task_generator.py +++ b/src/loaders/jobs/taskfarmer/task_generator.py @@ -41,7 +41,7 @@ ''' -TOOLS_AVAILABLE = ['gtdb_tk', 'checkm2', 'microtrait', 'mash', 'eggnog'] +TOOLS_AVAILABLE = ['gtdb_tk', 'checkm2', 'microtrait', 'mash', 'eggnog', 'bbmap'] NODE_TIME_LIMIT_DEFAULT = 5 # hours # Used as THREADS variable in the batch script which controls the number of parallel tasks per node From 94f23208a59a1ca4712e46a9075178ecec3d43f1 Mon Sep 17 00:00:00 2001 From: Tianhao-Gu Date: Sat, 17 Aug 2024 08:23:13 -0500 Subject: [PATCH 2/9] add release notes --- RELEASE_NOTES.md | 8 ++++++++ src/common/version.py | 2 +- 2 files changed, 9 insertions(+), 1 deletion(-) diff --git a/RELEASE_NOTES.md b/RELEASE_NOTES.md index 2f49cb1c..a5ede7ff 100644 --- a/RELEASE_NOTES.md +++ b/RELEASE_NOTES.md @@ -1,5 +1,13 @@ # KBase Collections Release Notes +## 0.1.3 + +* Added BBMap tool to the CDM pipeline. +* Included metadata file generation after each tool's execution. +* Updated Python library dependencies to the latest versions. +* Standardized thread management logic across all tools. +* Pass `job_id` to the tool container and remove `node_id`. + ## 0.1.2 * Fixed a bug that caused requests with filters to fail for filter keys containing colons. diff --git a/src/common/version.py b/src/common/version.py index ed49400a..2f787825 100644 --- a/src/common/version.py +++ b/src/common/version.py @@ -2,4 +2,4 @@ The version of the KBase collections software. ''' -VERSION = "0.1.2" +VERSION = "0.1.3" From e6f60df4bc750117c322f6829104e8a6c2f80603 Mon Sep 17 00:00:00 2001 From: Tianhao-Gu Date: Sat, 17 Aug 2024 09:27:44 -0500 Subject: [PATCH 3/9] forget to add JSON format --- src/loaders/compute_tools/bbmap/bbmap.py | 6 ++++-- 1 file changed, 4 insertions(+), 2 deletions(-) diff --git a/src/loaders/compute_tools/bbmap/bbmap.py b/src/loaders/compute_tools/bbmap/bbmap.py index e6796afe..a97da0e7 100644 --- a/src/loaders/compute_tools/bbmap/bbmap.py +++ b/src/loaders/compute_tools/bbmap/bbmap.py @@ -18,7 +18,6 @@ def _run_bbmap_single( output_dir: Path, threads_per_tool_run: int, debug: bool) -> None: - metadata_file = output_dir / TOOL_METADATA if metadata_file.exists(): print(f"Skipping {source_file} as it has already been processed.") @@ -28,6 +27,8 @@ def _run_bbmap_single( 'stats.sh', 'in=' + str(source_file), 'out=' + str(output_dir / 'result.json'), + 'format=8', # output in JSON format + 'overwrite=true' ] run_command(command, output_dir if debug else None) @@ -37,7 +38,8 @@ def _run_bbmap_single( 'version': '39.06', 'command': command, 'data_id': data_id, - 'source_file': str(source_file),} + 'source_file': str(source_file), + } create_tool_metadata(output_dir, metadata) From eb6cf1d6a0ee190ab2d5891271f60b2e8e0990a7 Mon Sep 17 00:00:00 2001 From: Tianhao-Gu Date: Sat, 17 Aug 2024 10:34:06 -0500 Subject: [PATCH 4/9] add lib to the img --- src/loaders/compute_tools/bbmap/Dockerfile | 1 + 1 file changed, 1 insertion(+) diff --git a/src/loaders/compute_tools/bbmap/Dockerfile b/src/loaders/compute_tools/bbmap/Dockerfile index 56f2923b..e74df2b6 100644 --- a/src/loaders/compute_tools/bbmap/Dockerfile +++ b/src/loaders/compute_tools/bbmap/Dockerfile @@ -11,6 +11,7 @@ RUN conda config --add channels conda-forge # Install BBMap ARG PYTHON_VER=3.11 RUN conda create -n $CONDA_ENV python=$PYTHON_VER bbmap=$BBMAP_VER +RUN conda install -n $CONDA_ENV pandas=2.2.2 jsonlines=4.0.0 # Activate the environment RUN echo "source activate $CONDA_ENV" >> ~/.bashrc From 4fcf0bd4669aeeec41d6f157dbefe55315cb8267 Mon Sep 17 00:00:00 2001 From: Tianhao-Gu Date: Tue, 20 Aug 2024 10:41:03 -0500 Subject: [PATCH 5/9] using the updated create_metadata method --- src/loaders/compute_tools/bbmap/bbmap.py | 30 +++++++++++++++++------- 1 file changed, 22 insertions(+), 8 deletions(-) diff --git a/src/loaders/compute_tools/bbmap/bbmap.py b/src/loaders/compute_tools/bbmap/bbmap.py index a97da0e7..6faa7fe5 100644 --- a/src/loaders/compute_tools/bbmap/bbmap.py +++ b/src/loaders/compute_tools/bbmap/bbmap.py @@ -1,10 +1,11 @@ """ -Run BBMap tool on a set of faa files. +Run BBMap tool on a set of fna files. This tool serves a distinct purpose separate from collection tools; instead, it is suited for CDM work. Therefore, the parser program is not compatible with data generated by this tool. """ +import time from pathlib import Path from src.loaders.common.loader_common_names import TOOL_METADATA @@ -18,6 +19,9 @@ def _run_bbmap_single( output_dir: Path, threads_per_tool_run: int, debug: bool) -> None: + start = time.time() + print(f'Start executing BBMap for {data_id}') + metadata_file = output_dir / TOOL_METADATA if metadata_file.exists(): print(f"Skipping {source_file} as it has already been processed.") @@ -33,14 +37,24 @@ def _run_bbmap_single( run_command(command, output_dir if debug else None) + end_time = time.time() + run_time = end_time - start + print( + f'Used {round(run_time / 60, 2)} minutes to execute BBMap for {data_id}') + # Save run info to a metadata file in the output directory for parsing later - metadata = {'tool_name': 'bbmap', - 'version': '39.06', - 'command': command, - 'data_id': data_id, - 'source_file': str(source_file), - } - create_tool_metadata(output_dir, metadata) + additional_metadata = { + 'source_file': str(source_file), + 'data_id': data_id, + } + create_tool_metadata( + output_dir, + tool_name="bbmap", + version="39.06", + command=command, + run_time=round(run_time, 2), + batch_size=1, + additional_metadata=additional_metadata) def main(): From eab560943e48dfa928a58cbea2f323ed008f79e4 Mon Sep 17 00:00:00 2001 From: Tianhao-Gu Date: Tue, 20 Aug 2024 11:10:02 -0500 Subject: [PATCH 6/9] upgrade aiohttp --- Pipfile | 2 +- Pipfile.lock | 339 ++++++++++++++++++++++++++++----------------------- 2 files changed, 185 insertions(+), 156 deletions(-) diff --git a/Pipfile b/Pipfile index 98151633..c6bd18f4 100644 --- a/Pipfile +++ b/Pipfile @@ -8,7 +8,7 @@ fastapi = "==0.112.1" uvicorn = {version = "==0.30.6", extras = ["standard"]} jsonlines = "==4.0.0" cacheout = "==0.16.0" -aiohttp = "==3.10.3" +aiohttp = "==3.10.5" requests = "==2.32.3" jinja-cli = "==1.2.2" pandas = "==2.2.2" diff --git a/Pipfile.lock b/Pipfile.lock index 84f18c3b..1b6419a8 100644 --- a/Pipfile.lock +++ b/Pipfile.lock @@ -1,7 +1,7 @@ { "_meta": { 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], + "version": "==13.0" }, "xmltodict": { "hashes": [ From 2068f47b55b50ed739465e3d52e15c9ccdacdb88 Mon Sep 17 00:00:00 2001 From: Tianhao-Gu Date: Tue, 20 Aug 2024 12:28:35 -0500 Subject: [PATCH 7/9] no need to unpack --- src/loaders/compute_tools/bbmap/bbmap.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/loaders/compute_tools/bbmap/bbmap.py b/src/loaders/compute_tools/bbmap/bbmap.py index 6faa7fe5..9356f7c5 100644 --- a/src/loaders/compute_tools/bbmap/bbmap.py +++ b/src/loaders/compute_tools/bbmap/bbmap.py @@ -59,7 +59,7 @@ def _run_bbmap_single( def main(): runner = ToolRunner("bbmap") - runner.parallel_single_execution(_run_bbmap_single, unzip=True) + runner.parallel_single_execution(_run_bbmap_single) if __name__ == "__main__": From dd6d7392f1dee0b6ca70a8fc5fbb9c6b48c620ea Mon Sep 17 00:00:00 2001 From: Tianhao-Gu Date: Wed, 21 Aug 2024 08:57:55 -0500 Subject: [PATCH 8/9] address comments --- RELEASE_NOTES.md | 3 +++ src/loaders/compute_tools/bbmap/versions.yaml | 3 +++ src/loaders/compute_tools/eggnog/versions.yaml | 3 +++ 3 files changed, 9 insertions(+) diff --git a/RELEASE_NOTES.md b/RELEASE_NOTES.md index a5ede7ff..d2833b9d 100644 --- a/RELEASE_NOTES.md +++ b/RELEASE_NOTES.md @@ -7,6 +7,9 @@ * Updated Python library dependencies to the latest versions. * Standardized thread management logic across all tools. * Pass `job_id` to the tool container and remove `node_id`. +* Converted Data IDs to string format to ensure proper comparison with associated folder names +* Fix `kbase_id` formate for biolog parser script +* Added a guide for process from KBase Genome to Collections. ## 0.1.2 diff --git a/src/loaders/compute_tools/bbmap/versions.yaml b/src/loaders/compute_tools/bbmap/versions.yaml index 8c38d4c5..39038287 100644 --- a/src/loaders/compute_tools/bbmap/versions.yaml +++ b/src/loaders/compute_tools/bbmap/versions.yaml @@ -1,3 +1,6 @@ +# This tool serves a distinct purpose separate from collection tools; instead, it is suited for CDM work. +# Therefore, the parser program is not compatible with data generated by this tool. + versions: - version: 0.1.0 date: 2024-08-16 diff --git a/src/loaders/compute_tools/eggnog/versions.yaml b/src/loaders/compute_tools/eggnog/versions.yaml index e9db90c4..fdad8f2e 100644 --- a/src/loaders/compute_tools/eggnog/versions.yaml +++ b/src/loaders/compute_tools/eggnog/versions.yaml @@ -1,3 +1,6 @@ +# This tool serves a distinct purpose separate from collection tools; instead, it is suited for CDM work. +# Therefore, the parser program is not compatible with data generated by this tool. + versions: - version: 0.1.0 date: 2024-03-13 From 8e9138288dbf5ceeac37287c6f732b9cd28e2d20 Mon Sep 17 00:00:00 2001 From: Tianhao-Gu Date: Wed, 21 Aug 2024 14:03:37 -0500 Subject: [PATCH 9/9] add more release notes --- RELEASE_NOTES.md | 1 + 1 file changed, 1 insertion(+) diff --git a/RELEASE_NOTES.md b/RELEASE_NOTES.md index d2833b9d..920d0d7a 100644 --- a/RELEASE_NOTES.md +++ b/RELEASE_NOTES.md @@ -10,6 +10,7 @@ * Converted Data IDs to string format to ensure proper comparison with associated folder names * Fix `kbase_id` formate for biolog parser script * Added a guide for process from KBase Genome to Collections. +* The task generator now asks for confirmation before submitting a job. ## 0.1.2