Add ability to introspect slurm files

README.rst

@@ -22,7 +22,7 @@
 
 :Overview: A set of tools to help building or using Sequana pipelines
 :Status: Production
-:Issues: Please fill a report on `github <https://github.com/sequana/sequana/issues>`__
+:Issues: Please fill a report on `github <https://github.com/sequana/sequana_pipetools/issues>`__
 :Python version: Python 3.8, 3.9, 3.10, 3.11
 :Citation: Cokelaer et al, (2017), ‘Sequana’: a Set of Snakemake NGS pipelines, Journal of Open Source Software, 2(16), 352,  `JOSS DOI doi:10.21105/joss.00352 <http://www.doi2bib.org/bib/10.21105%2Fjoss.00352>`_
 
@@ -313,6 +313,7 @@ Changelog
 ========= ======================================================================
 Version   Description
 ========= ======================================================================
+1.0.5     * introspect slurm files to extract stats
 1.0.4     * add utility function to download and untar a tar.gz file
 1.0.3     * add levenshtein function. some typo corrections.
 1.0.2     * add the dot2png command. pin docutils <0.21 due to pip error

pyproject.toml

@@ -6,7 +6,7 @@ build-backend = "poetry.core.masonry.api"
 #maintainer ?#maintainer email
 [tool.poetry]
 name = "sequana_pipetools"
-version = "1.0.4"
+version = "1.0.5"
 description = "A set of tools to help building or using Sequana pipelines"
 authors = ["Sequana Team"]
 license = "BSD-3"

sequana_pipetools/misc.py

@@ -42,7 +42,7 @@ def download_and_extract_tar_gz(url, extract_to):
     os.makedirs(extract_to, exist_ok=True)
 
     # Download the file
-    logger.info(f"Downloading {filename}...")
+    logger.info(f"Downloaded {filename} to {file_path}")
     response = requests.get(url, stream=True)
     response.raise_for_status()  # Raise an exception for HTTP errors
     total_size = int(response.headers.get("content-length", 0))
@@ -60,21 +60,15 @@ def download_and_extract_tar_gz(url, extract_to):
             file.write(chunk)
             bar.update(len(chunk))
 
-    logger.info(f"Downloaded {filename} to {file_path}")
-
     # Extract the tar.gz file
     if tarfile.is_tarfile(file_path):
-        logger.info(f"Extracting {filename}...")
-
         with tarfile.open(file_path, "r:gz") as tar:
             tar.extractall(path=extract_to)
-        logger.info(f"Extracted to {extract_to}")
     else:
-        logger.info(f"{file_path} is not a valid tar.gz file.")
+        logger.warning(f"{file_path} is not a valid tar.gz file.")
 
     # Optionally, you can delete the .tar.gz file after extraction
     os.remove(file_path)
-    logger.info("Process completed.")
 
 
 def levenshtein_distance(token1: str, token2: str) -> int:

sequana_pipetools/sequana_manager.py

@@ -417,7 +417,7 @@ def teardown(self, check_schema=True, check_input_files=True):
             msg += "cd {}; sbatch {}.sh\n\n".format(self.workdir, self.name)
         else:
             msg += "cd {}; sh {}.sh\n\n".format(self.workdir, self.name)
-        msg += f"You may tune extra parameters related to snakemake in {self.workdir}/{self.name}/.sequana/profile_{self.options.profile}"
+        msg += f"You may tune extra parameters related to snakemake in {self.workdir}/.sequana/profile_{self.options.profile}"
         print(self.colors.purple(msg))
 
         # Save an info.txt with the command used

sequana_pipetools/snaketools/pipeline_manager.py

@@ -19,6 +19,7 @@
 from sequana_pipetools import get_package_version
 from sequana_pipetools.misc import PipetoolsException
 from sequana_pipetools.snaketools.errors import PipeError
+from sequana_pipetools.snaketools.slurm import SlurmStats
 
 from .file_factory import FastQFactory, FileFactory
 from .module import Pipeline
@@ -142,8 +143,10 @@ def onerror(self):
         try:
             p = PipeError(self.name)
             p.status()
-            print(f"\nIf you encoutered an error using sequana_{self.name}, please copy paste the above message and create a New Issue on https://github.com/sequana/{self.name}/issues")
-        except Exception as err: #pragma: no cover
+            print(
+                f"\nIf you encoutered an error using sequana_{self.name}, please copy paste the above message and create a New Issue on https://github.com/sequana/{self.name}/issues"
+            )
+        except Exception as err:  # pragma: no cover
             print
 
     def teardown(self, extra_dirs_to_remove=[], extra_files_to_remove=[], outdir="."):
@@ -154,10 +157,11 @@ def teardown(self, extra_dirs_to_remove=[], extra_files_to_remove=[], outdir="."
         cleaner.add_makefile()
 
         # create the version file given the requirements
-        if os.path.exists(".sequana/tools.txt"):
-            with open(".sequana/tools.txt", "r") as fin:
+
+        if os.path.exists(f"{outdir}/.sequana/tools.txt"):
+            with open(f"{outdir}/.sequana/tools.txt", "r") as fin:
                 deps = fin.readlines()
-                with open(".sequana/versions.txt", "w") as fout:
+                with open(f"{outdir}/.sequana/versions.txt", "w") as fout:
                     from versionix.parser import get_version
 
                     for dep in deps:
@@ -172,7 +176,16 @@ def teardown(self, extra_dirs_to_remove=[], extra_files_to_remove=[], outdir="."
             print("\u2705 Another successful analysis. Open summary.html in your browser. Have fun.")
         else:
             print("\u2705 Another successful analysis. Have fun.")
-        print("\u2705 Please consider citing us would you use Sequana in your research. See https://sequana.readthedocs.io or cite: \n\n\tCokelaer et al. Sequana': a Set of Snakemake NGS pipelines, (2007) JOSS 2(16)")
+        print(
+            "\u2705 Please consider citing us would you use Sequana in your research. See https://sequana.readthedocs.io or cite: \n\n\tCokelaer et al. Sequana': a Set of Snakemake NGS pipelines, (2007) JOSS 2(16)"
+        )
+
+        # for HPC with slurm only
+        try:
+            slurm_stats = SlurmStats(outdir)
+            slurm_stats.to_csv(f"{outdir}.sequana/slurm_stats.txt")
+        except Exception:
+            pass
 
     def get_html_summary(self, float="left", width=30):
         import pandas as pd

sequana_pipetools/snaketools/slurm.py

@@ -10,15 +10,111 @@
 #  Documentation: http://sequana.readthedocs.io
 #  Contributors:  https://github.com/sequana/sequana/graphs/contributors
 ##############################################################################
+import re
+import subprocess
 from pathlib import Path
 
 import colorlog
 import parse
 
 logger = colorlog.getLogger(__name__)
 
+__all__ = ["SlurmStats", "SlurmParsing"]
 
-class SlurmParsing:
+
+class SlurmData:
+    def __init__(self, working_directory, logs_directory="logs", pattern="*/*slurm*.out"):
+
+        # get the master slurm file
+        main_slurms = list(Path(working_directory).glob("slurm-*"))
+
+        try:
+            self.master = sorted(main_slurms)[-1]
+            print(f"Found slurm master {self.master}")
+        except Exception as err:
+            self.master = None
+
+        log_dir = Path(working_directory) / logs_directory
+        self.slurms = sorted([f for f in log_dir.glob(pattern)])
+
+
+# not tested because requires sacct command
+class SlurmStats(SlurmData):  # pragma: nocover
+    def __init__(self, working_directory, logs_directory="logs", pattern="*/*slurm*.out"):
+        super(SlurmStats, self).__init__(working_directory, logs_directory, pattern)
+
+        results = []
+        logger.info(f"Introspecting {len(self.slurms)} slurm files")
+        for filename in self.slurms:
+
+            ID = filename.name.split("-slurm-")[-1].replace(".out", "")
+            task = filename.name.split("-")[0]
+
+            # get slurm ID
+            cmd = f"sacct -j {ID} --format maxRSS,AllocCPUS,Elapsed,CPUTime"
+            call = subprocess.run(cmd.split(), stdout=subprocess.PIPE)
+            if call.returncode == 0:
+                jobinfo = self._parse_sacct_output(call.stdout.decode())
+                results.append([task] + jobinfo)
+            else:
+                print(cmd)
+
+        self.results = results
+        self.columns = ["task", "memory_gb", "thread", "time", "cpu_time"]
+
+    def to_csv(self, outfile):
+        with open(outfile, "w") as fout:
+            fout.write(",".join(self.columns))
+            for result in self.results:
+                fout.write(",".join([str(x) for x in result]))
+
+    def _parse_sacct_output(self, output):
+        """Function to parse sacct output
+
+        The output is suppose to have 4 entries in this order:
+        MaxRSS  AllocCPUS    Elapsed    CPUTime and solely used by :class:`~SlurmStats`
+
+        """
+        # Split the output into lines and remove the header
+        lines = output.strip().split("\n")[2:]
+
+        # Initialize a list to store the values of interest
+        job_info = []
+
+        # Regex to match the values
+        value_regex = re.compile(r"(\S+)?\s+(\d+)\s+(\d{2}:\d{2}:\d{2})\s+(\d{2}:\d{2}:\d{2})")
+
+        for i, line in enumerate(lines):
+            match = value_regex.search(line)
+            if match:
+                # Extract values from regex groups
+                maxrss = match.group(1) if match.group(1) else "0K"  # Handle empty MaxRSS case
+                alloccpus = int(match.group(2))
+                elapsed = match.group(3)
+                cputime = match.group(4)
+
+                # Only keep the second line (main job)
+                if i == 1:
+                    # Convert MaxRSS from KB to GB
+                    maxrss_gb = self._kb_to_gb(maxrss)
+                    # Append parsed values to the job_info list
+                    job_info = [maxrss_gb, alloccpus, elapsed, cputime]
+                    break
+
+        # Return the list of job information
+        return job_info
+
+    def _kb_to_gb(self, kb_str):
+        # Remove the 'K' and convert to float
+        kb = float(kb_str.replace("K", ""))
+
+        # Convert kilobytes to gigabytes (1 GB = 1024^2 KB)
+        gb = kb / (1024**2)
+
+        return round(gb, 6)  # Round to six decimal places for precision
+
+
+class SlurmParsing(SlurmData):
     """Helper for sequana jobs debugging on slurm cluster.
 
     Assumptions:
@@ -49,18 +145,7 @@ class SlurmParsing:
     }
 
     def __init__(self, working_directory, logs_directory="logs", pattern="*/*slurm*.out"):
-
-        # get the master slurm file
-        main_slurms = list(Path(working_directory).glob("slurm-*"))
-
-        try:
-            self.master = sorted(main_slurms)[-1]
-            print(f"Found slurm master {self.master}")
-        except Exception as err:
-            self.master = None
-
-        log_dir = Path(working_directory) / logs_directory
-        self.slurms = sorted([f for f in log_dir.glob(pattern)])
+        super(SlurmParsing, self).__init__(working_directory, logs_directory, pattern)
 
         # no sys exit (even zero) since it is used within snakemake
         N = len(self.slurms)

tests/scripts/test_main.py

@@ -1,5 +1,5 @@
-import sys
 import os
+import sys
 
 from click.testing import CliRunner
 
@@ -58,10 +58,8 @@ def test_slurm_diag():
     assert results.exit_code == 0
 
 
-def test_dot2png():
+def test_dot2png(tmpdir):
     runner = CliRunner()
     dotfile = os.path.join(test_dir, "..", "data", "test_dag.dot")
     results = runner.invoke(main, ["--dot2png", dotfile])
     assert results.exit_code == 0
-
-

tests/snaketools/test_pipeline_manager.py

@@ -29,7 +29,14 @@ def test_pipeline_manager(tmpdir):
     pm = snaketools.PipelineManager("custom", cfg)
     assert not pm.paired
     working_dir = tmpdir.mkdir("temp")
-    pm.teardown(outdir=working_dir)
+
+    # when using the pipelie manager, it does not create .sequana, tools, etc
+    # this is created by the sequana_pipetools.sequana_manager
+    (working_dir / ".sequana").mkdir()
+    ff = Path(working_dir / ".sequana" / "tools.txt")
+    ff.touch()
+    ff = Path(working_dir / ".sequana" / "version.txt")
+    ff.touch()
 
     # here not readtag provided, so data is considered to be non-fastq related
     # or at least not paired
@@ -197,7 +204,6 @@ def test_directory():
     pm = snaketools.pipeline_manager.PipelineManagerDirectory("test", cfg)
 
 
-
 def test_pipeline_others():
     cfg = SequanaConfig({})
     file1 = os.path.join(test_dir, "data", "Hm2_GTGAAA_L005_R1_001.fastq.gz")

tests/snaketools/test_slurm.py

@@ -1,8 +1,9 @@
 from pathlib import Path
+from unittest.mock import MagicMock, patch
 
 import pytest
 
-from sequana_pipetools.snaketools.slurm import SlurmParsing
+from sequana_pipetools.snaketools.slurm import SlurmParsing, SlurmStats
 
 from . import test_dir
 
@@ -19,3 +20,41 @@ def test_slurm():
     print(dj)
     dj
     dj._report()
+
+
+@pytest.fixture
+def mock_sacct_output():
+    # This is the mock output for the sacct command, including the header
+    return """
+       MaxRSS  AllocCPUS    Elapsed    CPUTime
+    ---------- ---------- ---------- ----------
+                        1   00:00:24   00:00:24
+       264364K          1   00:00:24   00:00:24
+           36K          1   00:00:24   00:00:24
+    """
+
+
+def test_parse_sacct_output(mock_sacct_output):
+    # Initialize SlurmStats object with dummy parameters
+    slurm_stats = SlurmStats(working_directory=".", logs_directory="logs")
+
+    # Test the _parse_sacct_output method
+    job_info = slurm_stats._parse_sacct_output(mock_sacct_output)
+
+    # Assert the parsing is correct
+    assert job_info == [0.252117, 1, "00:00:24", "00:00:24"]
+
+
+@patch("subprocess.run")
+def test_slurm_stats_with_mocked_sacct(mock_run, mock_sacct_output, tmpdir):
+    # Mock the subprocess.run method
+    mock_run.return_value = MagicMock(stdout=mock_sacct_output.encode("utf-8"), returncode=0)
+
+    # Initialize SlurmStats object with dummy parameters
+    slurm_stats = SlurmStats(working_directory=sharedir / "slurm_error1")
+
+    # Check if the result has been processed correctly
+    assert len(slurm_stats.results) == 9
+    assert slurm_stats.results[0]
+
+    slurm_stats.to_csv(str(tmpdir.join("test.csv")))