diff --git a/README.md b/README.md index 7a5c818..1b248a0 100644 --- a/README.md +++ b/README.md @@ -10,6 +10,12 @@ poetry install poetry shell ``` +Alternative install with pip + +```shell +pip install pheval-ai-marrvel +``` + # Configuring a single run: ## Setting up the input directory @@ -22,6 +28,7 @@ variant_analysis: True gene_analysis: True disease_analysis: False tool_specific_configuration_options: + environment: nextflow # either apptainer/docker/nextflow ``` The AI-MARRVEL data dependencies should also be unpacked into the input directory. The overall structure of the input directory should look something like: diff --git a/config.yaml b/config.yaml index f0e86a8..3a93d8c 100644 --- a/config.yaml +++ b/config.yaml @@ -4,4 +4,4 @@ variant_analysis: True gene_analysis: True disease_analysis: False tool_specific_configuration_options: - environment: apptainer # either apptainer or docker \ No newline at end of file + environment: nextflow # either apptainer/docker/nextflow \ No newline at end of file diff --git a/poetry.lock b/poetry.lock index d731a6c..849a672 100644 --- a/poetry.lock +++ b/poetry.lock @@ -47,6 +47,25 @@ files = [ {file = "appdirs-1.4.4.tar.gz", hash = "sha256:7d5d0167b2b1ba821647616af46a749d1c653740dd0d2415100fe26e27afdf41"}, ] +[[package]] +name = "arrow" +version = "1.3.0" +description = "Better dates & times for Python" +optional = false +python-versions = ">=3.8" +files = [ + {file = "arrow-1.3.0-py3-none-any.whl", hash = "sha256:c728b120ebc00eb84e01882a6f5e7927a53960aa990ce7dd2b10f39005a67f80"}, + {file = "arrow-1.3.0.tar.gz", hash = "sha256:d4540617648cb5f895730f1ad8c82a65f2dad0166f57b75f3ca54759c4d67a85"}, +] + +[package.dependencies] +python-dateutil = ">=2.7.0" +types-python-dateutil = ">=2.8.10" + +[package.extras] +doc = ["doc8", "sphinx (>=7.0.0)", "sphinx-autobuild", "sphinx-autodoc-typehints", "sphinx_rtd_theme (>=1.3.0)"] +test = ["dateparser (==1.*)", "pre-commit", "pytest", "pytest-cov", "pytest-mock", "pytz (==2021.1)", "simplejson (==3.*)"] + [[package]] name = "astroid" version = "2.15.8" @@ -68,22 +87,22 @@ wrapt = [ [[package]] name = "attrs" -version = "23.2.0" +version = "24.2.0" description = "Classes Without Boilerplate" optional = false python-versions = ">=3.7" files = [ - 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a/src/pheval_ai_marrvel/run/prepare_next_flow_commands.py b/src/pheval_ai_marrvel/run/prepare_next_flow_commands.py new file mode 100644 index 0000000..00b6c30 --- /dev/null +++ b/src/pheval_ai_marrvel/run/prepare_next_flow_commands.py @@ -0,0 +1,105 @@ +from dataclasses import dataclass +from pathlib import Path +from typing import List + +from pheval.utils.file_utils import all_files +from pheval.utils.phenopacket_utils import PhenopacketUtil, phenopacket_reader + + +@dataclass +class NextFlowParameters: + """ + Parameters for running AI MARRVEL with next flow. + Attributes: + executable (Path): Path to the executable. + ref_dir (Path): Path to the reference directory. + input_vcf (Path): Path to the input vcf file. + input_hpo (Path): Path to the input hpo file. + output_dir (Path): Path to the output directory. + sample_id (str): Sample ID. + reference_version (str): Genome reference version. + """ + + executable: Path + ref_dir: Path + input_vcf: Path + input_hpo: Path + output_dir: Path + sample_id: str + reference_version: str + + +def get_next_flow_parameters( + phenopacket_path: Path, testdata_dir: Path, input_dir: Path, output_dir: Path +): + """ + Get next flow parameters for a sample. + Args: + phenopacket_path (Path): Path to the phenopacket file. + testdata_dir (Path): Path to the test data directory. + input_dir (Path): Path to the input directory. + output_dir (Path): Path to the output directory. + """ + phenopacket = phenopacket_reader(phenopacket_path) + vcf_file_data = PhenopacketUtil(phenopacket).vcf_file_data( + phenopacket_path, testdata_dir.joinpath("vcf") + ) + return NextFlowParameters( + executable=input_dir.joinpath("AI_MARRVEL/main.nf"), + ref_dir=input_dir, + input_vcf=vcf_file_data.uri, + input_hpo=testdata_dir.joinpath(f"hpo_ids/{phenopacket_path.stem}.txt"), + output_dir=output_dir, + sample_id=phenopacket.subject.id, + reference_version=vcf_file_data.file_attributes["genomeAssembly"], + ) + + +def create_next_flow_command(next_flow_parameters: NextFlowParameters) -> str: + return ( + f"nextflow run {next_flow_parameters.executable} " + f"--ref-dir {next_flow_parameters.ref_dir} " + f"--input-vcf {next_flow_parameters.input_vcf} " + f"--input-hpo {next_flow_parameters.input_hpo} " + f"--outdir {next_flow_parameters.output_dir} " + f"--run-id {next_flow_parameters.sample_id} " + f"--ref-ver {next_flow_parameters.reference_version}" + ) + + +def write_commands(commands: List[str], tool_input_commands_dir: Path, testdata_dir: Path) -> None: + """ + Write commands to a txt file. + + Args: + commands (List[str]): The commands to write. + tool_input_commands_dir (Path): The tool input commands directory. + testdata_dir (Path): The testdata directory. + """ + joined_commands_str = "\n".join(commands) + with open( + f"{tool_input_commands_dir.joinpath(f'{testdata_dir.name}_commands.txt')}", "w" + ) as commands_file: + commands_file.write(joined_commands_str) + commands_file.close() + + +def create_nextflow_commands( + tool_input_commands_dir: Path, testdata_dir: Path, input_dir: Path, output_dir: Path +) -> None: + """ + Create nextflow commands for running AI-MARRVEL with a corpus. + + Args: + tool_input_commands_dir (Path): The tool input commands directory. + testdata_dir (Path): The testdata directory. + input_dir (Path): The input directory. + output_dir (Path): The output directory. + """ + all_commands = [] + for phenopacket_path in all_files(testdata_dir.joinpath("phenopackets")): + next_flow_arguments = get_next_flow_parameters( + phenopacket_path, testdata_dir, input_dir, output_dir + ) + all_commands.append(create_next_flow_command(next_flow_arguments)) + write_commands(all_commands, tool_input_commands_dir, testdata_dir) diff --git a/src/pheval_ai_marrvel/run/run.py b/src/pheval_ai_marrvel/run/run.py index 333dff4..216e13d 100644 --- a/src/pheval_ai_marrvel/run/run.py +++ b/src/pheval_ai_marrvel/run/run.py @@ -3,6 +3,21 @@ from pheval_ai_marrvel.run.create_apptainer_commands import create_apptainer_commands from pheval_ai_marrvel.run.create_docker_commands import run_docker +from pheval_ai_marrvel.run.prepare_next_flow_commands import create_nextflow_commands + + +def run_batch_file(testdata_dir: Path, tool_input_commands_dir: Path): + """ + Run the batch file for the corpus. + Args: + testdata_dir (Path): Path to the test data directory. + tool_input_commands_dir (Path): Path to the input commands directory. + """ + batch_file = tool_input_commands_dir.joinpath(f"{testdata_dir.name}_commands.txt") + subprocess.run( + ["bash", str(batch_file)], + shell=False, + ) def run_commands( @@ -21,12 +36,11 @@ def run_commands( input_dir (Path): Path to the input directory. output_dir (Path): Path to the output directory. """ - if environment == "apptainer": + if environment.lower() == "apptainer": create_apptainer_commands(tool_input_commands_dir, testdata_dir, input_dir, output_dir) - batch_file = tool_input_commands_dir.joinpath(f"{testdata_dir.name}_commands.txt") - subprocess.run( - ["bash", str(batch_file)], - shell=False, - ) - elif environment == "docker": + run_batch_file(testdata_dir, tool_input_commands_dir) + elif environment.lower() == "docker": run_docker(testdata_dir, input_dir, output_dir) + elif environment.lower() == "nextflow": + create_nextflow_commands(tool_input_commands_dir, testdata_dir, input_dir, output_dir) + run_batch_file(testdata_dir, tool_input_commands_dir)