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-3319,13 +3363,13 @@ telegram = ["requests"] [[package]] name = "typing-extensions" -version = "4.9.0" +version = "4.11.0" description = "Backported and Experimental Type Hints for Python 3.8+" optional = false python-versions = ">=3.8" files = [ - {file = "typing_extensions-4.9.0-py3-none-any.whl", hash = "sha256:af72aea155e91adfc61c3ae9e0e342dbc0cba726d6cba4b6c72c1f34e47291cd"}, - {file = "typing_extensions-4.9.0.tar.gz", hash = "sha256:23478f88c37f27d76ac8aee6c905017a143b0b1b886c3c9f66bc2fd94f9f5783"}, + {file = "typing_extensions-4.11.0-py3-none-any.whl", hash = "sha256:c1f94d72897edaf4ce775bb7558d5b79d8126906a14ea5ed1635921406c0387a"}, + {file = "typing_extensions-4.11.0.tar.gz", hash = "sha256:83f085bd5ca59c80295fc2a82ab5dac679cbe02b9f33f7d83af68e241bea51b0"}, ] [[package]] @@ -3387,13 +3431,13 @@ zstd = ["zstandard (>=0.18.0)"] [[package]] name = "validators" -version = "0.28.0" +version = "0.28.1" description = "Python Data Validation for Humans™" optional = false python-versions = ">=3.8" files = [ - {file = "validators-0.28.0-py3-none-any.whl", hash = "sha256:e0184691dea3ba82b52c161ba81d3ec1d8be8da9609f0137d1430b395b366521"}, - {file = "validators-0.28.0.tar.gz", hash = "sha256:85bc82511f6ccd0800f4c15d8c0dc546c15e369640c5ea1f24349ba0b3b17815"}, + {file = "validators-0.28.1-py3-none-any.whl", hash = "sha256:890c98789ad884037f059af6ea915ec2d667129d509180c2c590b8009a4c4219"}, + {file = "validators-0.28.1.tar.gz", hash = "sha256:5ac88e7916c3405f0ce38ac2ac82a477fcf4d90dbbeddd04c8193171fc17f7dc"}, ] [[package]] @@ -3478,4 +3522,4 @@ files = [ [metadata] lock-version = "2.0" python-versions = "^3.10" -content-hash = "a09e41e0c62cada700ce42b94f926404f001b581840706a72c97ac33be0296e5" +content-hash = "fb6ae2330aab399d277093099ecdc52facfd768a509452a073600f86a207b504" diff --git a/pyproject.toml b/pyproject.toml index c3fc3a0..6f7d281 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -9,6 +9,7 @@ packages = [{include = "pheval_ai_marrvel", from = "src"}] [tool.poetry.dependencies] python = "^3.10" pheval = "^0.3.2" +docker = "^7.1.0" [tool.poetry.scripts] pheval-ai = "pheval_ai_marrvel.cli:main" diff --git a/src/pheval_ai_marrvel/constants.py b/src/pheval_ai_marrvel/constants.py new file mode 100644 index 0000000..443ecfc --- /dev/null +++ b/src/pheval_ai_marrvel/constants.py @@ -0,0 +1,4 @@ +VCF_FILE = "/input/vcf.gz" +HPO_TXT = "/input/hpo.txt" +DATA_DEPENDENCIES = "/run/data_dependencies" +OUTPUT_DIR = "/out" diff --git a/src/pheval_ai_marrvel/run/create_docker_commands.py b/src/pheval_ai_marrvel/run/create_docker_commands.py new file mode 100644 index 0000000..8d0add7 --- /dev/null +++ b/src/pheval_ai_marrvel/run/create_docker_commands.py @@ -0,0 +1,152 @@ +from dataclasses import dataclass +from pathlib import Path +from typing import List + +import docker +from docker import DockerClient +from pheval.utils.file_utils import all_files +from pheval.utils.phenopacket_utils import PhenopacketUtil, phenopacket_reader + +from pheval_ai_marrvel.constants import DATA_DEPENDENCIES, HPO_TXT, OUTPUT_DIR, VCF_FILE + + +@dataclass +class AIMARRVELVolumes: + """ + Volumes to mount to run AI MARRVEL + + Attributes: + vcf_path (str): Path to VCF file + data_dependencies (str): Path to data dependencies + hpo_txt (str): Path to hpo txt file + output_dir (str): Path to output directory + """ + + vcf_path: str + data_dependencies: str + hpo_txt: str + output_dir: str + + +@dataclass +class SampleData: + """ + Sample data. + Attributes: + sample_id (str): Sample ID + genome_assembly (str): Genome assembly + vcf_name (Path): VCF file name + """ + + sample_id: str + genome_assembly: str + vcf_name: Path + + +def get_sample_data(phenopacket_path: Path, vcf_dir: Path) -> SampleData: + """ + Get sample data. + + Args: + phenopacket_path (Path): Path to phenopacket file + vcf_dir (Path): Path to VCF directory + + Returns: + SampleData:The sample data + """ + phenopacket_util = PhenopacketUtil(phenopacket_reader(phenopacket_path)) + vcf_data = phenopacket_util.vcf_file_data(phenopacket_path, vcf_dir) + return SampleData( + sample_id=phenopacket_util.sample_id(), + genome_assembly=vcf_data.file_attributes["genomeAssembly"], + vcf_name=vcf_data.uri, + ) + + +def create_volumes( + vcf_path: Path, data_dependencies: Path, hpo_txt: Path, output_dir: Path +) -> AIMARRVELVolumes: + """ + Create volumes to mount AI MARRVEL. + Args: + vcf_path (Path): Path to VCF file + data_dependencies (Path): Path to data dependencies + hpo_txt (Path): Path to hpo txt file + output_dir (Path): Path to output directory + Returns: + AIMARRVELVolumes:The volumes to mount AI MARRVEL + """ + return AIMARRVELVolumes( + vcf_path=f"{str(vcf_path)}:{VCF_FILE}", + data_dependencies=f"{str(data_dependencies)}:{DATA_DEPENDENCIES}", + hpo_txt=f"{str(hpo_txt)}:{HPO_TXT}", + output_dir=f"{str(output_dir)}:{OUTPUT_DIR}", + ) + + +def create_docker_command(sample_data: SampleData) -> List[str]: + """ + Create docker command to run AI MARRVEL. + Args: + sample_data (SampleData): The sample data + Returns: + List[str]: The docker command to run AI MARRVEL + """ + return ["/run/proc.sh", sample_data.sample_id, sample_data.genome_assembly, "30G"] + + +def run_docker_sample( + phenopacket_path: Path, + vcf_dir: Path, + data_dependencies: Path, + hpo_txt: Path, + output_dir: Path, + client: DockerClient, +) -> None: + """ + Run docker command for a sample. + Args: + phenopacket_path (Path): Path to phenopacket file + vcf_dir (Path): Path to VCF directory + data_dependencies (str): Path to data dependencies + hpo_txt (str): Path to hpo txt file + output_dir (str): Path to output directory + client (DockerClient): Docker client + """ + sample_data = get_sample_data(phenopacket_path, vcf_dir) + docker_mounts = create_volumes(sample_data.vcf_name, data_dependencies, hpo_txt, output_dir) + vol = [ + docker_mounts.vcf_path, + docker_mounts.hpo_txt, + docker_mounts.data_dependencies, + docker_mounts.output_dir, + ] + docker_command = create_docker_command(sample_data) + container = client.containers.run( + "chaozhongliu/aim-lite", + " ".join(docker_command), + volumes=[x for x in vol if x is not None], + detach=True, + ) + for line in container.logs(stream=True): + print(line.strip()) + + +def run_docker(testdata_dir: Path, input_dir: Path, output_dir: Path) -> None: + """ + Run AI MARRVEL with docker on a corpus. + Args: + testdata_dir (Path): Path to test data directory + input_dir (Path): Path to input directory + output_dir (Path): Path to output directory + """ + client = docker.from_env() + for phenopacket_path in all_files(testdata_dir.joinpath("phenopackets")): + run_docker_sample( + phenopacket_path, + testdata_dir.joinpath("vcf"), + input_dir, + output_dir, + testdata_dir.joinpath(f"hpo_ids/{phenopacket_path.stem}.txt"), + client, + ) diff --git a/src/pheval_ai_marrvel/run/run.py b/src/pheval_ai_marrvel/run/run.py index 281a093..333dff4 100644 --- a/src/pheval_ai_marrvel/run/run.py +++ b/src/pheval_ai_marrvel/run/run.py @@ -2,10 +2,15 @@ from pathlib import Path from pheval_ai_marrvel.run.create_apptainer_commands import create_apptainer_commands +from pheval_ai_marrvel.run.create_docker_commands import run_docker def run_commands( - tool_input_commands_dir: Path, testdata_dir: Path, input_dir: Path, output_dir: Path + tool_input_commands_dir: Path, + testdata_dir: Path, + input_dir: Path, + output_dir: Path, + environment: str, ) -> None: """ Run the apptainer commands. @@ -16,9 +21,12 @@ def run_commands( input_dir (Path): Path to the input directory. output_dir (Path): Path to the output directory. """ - 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, - ) + if environment == "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_docker(testdata_dir, input_dir, output_dir) diff --git a/src/pheval_ai_marrvel/runner.py b/src/pheval_ai_marrvel/runner.py index 4a2ffd3..8ff6161 100644 --- a/src/pheval_ai_marrvel/runner.py +++ b/src/pheval_ai_marrvel/runner.py @@ -6,6 +6,7 @@ from pheval_ai_marrvel.post_process.post_process import post_process_results from pheval_ai_marrvel.prepare.prepare import prepare_inputs from pheval_ai_marrvel.run.run import run_commands +from pheval_ai_marrvel.tool_specific_configuration_options import AIMARRVELConfigurations @dataclass @@ -29,11 +30,15 @@ def run(self): Run AI-MARRVEL to produce the raw output. """ print("running with AI-MARRVEL") + config = AIMARRVELConfigurations.parse_config( + self.input_dir_config.tool_specific_configuration_options + ) run_commands( tool_input_commands_dir=self.tool_input_commands_dir, testdata_dir=self.testdata_dir, input_dir=self.input_dir, output_dir=self.output_dir, + environment=config.environment, ) def post_process(self): diff --git a/src/pheval_ai_marrvel/tool_specific_configuration_options.py b/src/pheval_ai_marrvel/tool_specific_configuration_options.py new file mode 100644 index 0000000..1eefb0a --- /dev/null +++ b/src/pheval_ai_marrvel/tool_specific_configuration_options.py @@ -0,0 +1,12 @@ +from pydantic import BaseModel, Field + + +class AIMARRVELConfigurations(BaseModel): + """ + Class for defining the AI MARRVEL configurations in tool_specific_configurations field, + within the input_dir config.yaml + Args: + environment (str): Environment to run AI MARRVEL, i.e., docker/apptainer + """ + + environment: str = Field(...)