Improve benchmarking reports

.github/workflows/test_tar_release.yml

@@ -1,4 +1,4 @@
-name: Test Tarball on Release
+name: Test Tar
 
 on:
   release:

.gitignore

@@ -20,4 +20,4 @@ extensions/*
 !extensions/.placeholder
 build
 projects/
-.vscode/
+.vscode/

docs/commands.rst

@@ -71,13 +71,15 @@ Usage examples:
 1. To run all targets (not including extensions):
    ``sunbeam run --profile /path/to/project/``
 2. To specify multiple targets:
+   ``sunbeam run --profile /path/to/project/ all_decontam all_assembly all_annotation``
+3. The equivalent of 2, using the deprecated ``--target_list`` option:
    ``sunbeam run --profile /path/to/project/ --target_list all_decontam all_assembly all_annotation``
 
 .. code-block:: shell
 
     -h/--help: Display help.
     -s/--sunbeam_dir: Path to sunbeam installation.
-    --target_list: A list of targets to run successively.
+    --target_list: A list of targets to run successively. (DEPRECATED)
     <snakemake options>: You can pass further arguments to Snakemake after ``--``, e.g: ``$ sunbeam run -- --cores 12``. See http://snakemake.readthedocs.io for more information.
 
 .. tip::

environment.yml

@@ -2,6 +2,6 @@ channels:
   - conda-forge
   - bioconda
 dependencies:
-  - snakemake
+  - snakemake >=7.32.0
   - git # Ensure sunbeam extend works even with tar installation of main pipeline
   - python =3.12.0

src/sunbeamlib/post.py

@@ -1,10 +1,16 @@
 import csv
 import datetime
 import os
+from pathlib import Path
+from snakemake.common import Rules
+from typing import Dict
 
 
-def compile_benchmarks(benchmark_fp: str, stats_fp: str) -> None:
+def compile_benchmarks(
+    benchmark_fp: str, Cfg: Dict[str, Dict | str], rules: Rules
+) -> None:
     """Aggregate all the benchmark files into one and put it in stats_fp"""
+    stats_fp = Path(Cfg["all"]["root"]) / "stats"
     benchmarks = []
     try:
         benchmarks = os.listdir(benchmark_fp)
@@ -21,10 +27,10 @@ def compile_benchmarks(benchmark_fp: str, stats_fp: str) -> None:
 
     if not os.path.exists(stats_fp):
         os.makedirs(stats_fp)
-    stats_file = os.path.join(
-        stats_fp,
-        f"{str(int(datetime.datetime.now().timestamp() * 1000))}_benchmarks.tsv",
-    )
+
+    dt = str(int(datetime.datetime.now().timestamp() * 1000))
+    stats_file = os.path.join(stats_fp, f"{dt}_benchmarks.tsv")
+
     with open(stats_file, "w") as f:
         writer = csv.writer(f, delimiter="\t")
         writer.writerow(headers)
@@ -33,3 +39,78 @@ def compile_benchmarks(benchmark_fp: str, stats_fp: str) -> None:
                 reader = csv.reader(g, delimiter="\t")
                 next(reader)  # Headers line
                 writer.writerow([fp[:-4]] + next(reader))
+
+    compile_file_stats(stats_fp, Cfg, dt, rules)
+
+
+def compile_file_stats(
+    stats_fp: str, Cfg: Dict[str, Dict | str], dt: str, rules: Rules
+) -> None:
+    """Collect data on all inputs and outputs (as long as they still exist at this point) as well as dbs"""
+    file_stats = {}
+    output_fp = Path(Cfg["all"]["root"]) / Cfg["all"]["output_fp"]
+
+    stats_file = os.path.join(stats_fp, f"{dt}_file_stats.tsv")
+
+    # Collect info on all files in params
+    param_fps = set()
+    for n, r in rules._rules.items():
+        if r.params:
+            for p in r.params:
+                if isinstance(p, dict):
+                    for k, v in p.items():
+                        try:
+                            param_fps.add(Path(v))
+                        except TypeError:
+                            continue
+                elif isinstance(p, list):
+                    for i in p:
+                        try:
+                            param_fps.add(Path(i))
+                        except TypeError:
+                            continue
+                else:
+                    try:
+                        param_fps.add(Path(p))
+                    except TypeError:
+                        continue
+
+    for fp in param_fps:
+        if fp.exists():
+            if fp.is_file():
+                file_stats[fp] = fp.stat().st_size
+            elif fp.is_dir():
+                for file in os.listdir(fp):
+                    nfp = fp / file
+                    if nfp.exists() and nfp.is_file():
+                        file_stats[nfp] = nfp.stat().st_size
+
+    # Collect info on all files in output_fp
+    for root, dirs, files in os.walk(output_fp):
+        for file in files:
+            fp = Path(root) / file
+            file_stats[fp] = fp.stat().st_size
+
+    # Collect info on all dbs in Cfg
+    for section, values in Cfg.items():
+        if section == "all":
+            continue
+        for k, v in values.items():
+            try:
+                vp = Path(v)
+            except TypeError:
+                continue
+            if vp.exists():
+                if vp.is_file():
+                    file_stats[vp] = vp.stat().st_size
+                elif vp.is_dir():
+                    for file in os.listdir(vp):
+                        fp = vp / file
+                        file_stats[fp] = fp.stat().st_size
+
+    # Write to file
+    with open(stats_file, "w") as f:
+        writer = csv.writer(f, delimiter="\t")
+        writer.writerow(["file", "size"])
+        for fp, size in file_stats.items():
+            writer.writerow([fp, size])

src/sunbeamlib/script_run.py

@@ -34,7 +34,10 @@ def main(argv=sys.argv):
         help="Use mamba instead of conda to manage environments",
     )
     parser.add_argument(
-        "--target_list", nargs="+", default=[], help="List of sunbeam targets"
+        "--target_list",
+        nargs="+",
+        default=[],
+        help="List of sunbeam targets (DEPRECATED)",
     )
 
     # The remaining args (after --) are passed to Snakemake
@@ -51,32 +54,27 @@ def main(argv=sys.argv):
 
     conda_cmd = "conda" if not args.mamba else "mamba"
 
-    cmds = list()
-    if args.target_list == []:
-        args.target_list = [""]
-
-    for target in args.target_list:
-        if target:
-            print(f"Running sunbeam on target: {target}")
+    if args.target_list:
+        sys.stderr.write(
+            "Warning: passing targets to '--target_list' is deprecated. "
+            "Please use 'sunbeam run <opts> target1 target2 target3' instead.\n"
+        )
 
-        # Including target when it's en empty string breaks stuff so the extra
-        # list comp avoids that
-        snakemake_args = [
-            arg
-            for arg in [
-                "snakemake",
-                "--snakefile",
-                str(snakefile),
-                "--conda-prefix",
-                str(conda_prefix),
-                "--conda-frontend",
-                conda_cmd,
-                target,
-            ]
-            if arg
-        ] + remaining
-        print("Running: " + " ".join(snakemake_args))
+    snakemake_args = (
+        [
+            "snakemake",
+            "--snakefile",
+            str(snakefile),
+            "--conda-prefix",
+            str(conda_prefix),
+            "--conda-frontend",
+            conda_cmd,
+        ]
+        + remaining
+        + args.target_list
+    )
+    print("Running: " + " ".join(snakemake_args))
 
-        cmds.append(subprocess.run(snakemake_args))
+    cmd = subprocess.run(snakemake_args)
 
-    sys.exit(cmds[0].returncode)
+    sys.exit(cmd.returncode)

src/sunbeamlib/slurm_profile.yaml

@@ -70,8 +70,8 @@ set-resources:
   - remove_low_complexity:runtime=120
   - align_to_host:mem_mb=16000
   - align_to_host:runtime=240
-  - filter_unmapped_reads:mem_mb=24000
-  - filter_unmapped_reads:runtime=240
+  - filter_reads:mem_mb=24000
+  - filter_reads:runtime=240
   - megahit_paired:mem_mb=20000
   - megahit_paired:runtime=720
   - final_filter:mem_mb=4000

workflow/Snakefile

@@ -141,6 +141,11 @@ rule samples:
         [print(sample) for sample in sorted(list(Samples.keys()))]
 
 
+localrules:
+    all,
+    samples,
+
+
 onstart:
     try:
         shutil.rmtree(BENCHMARK_FP)
@@ -151,9 +156,9 @@ onstart:
 
 onsuccess:
     print("Sunbeam finished!")
-    compile_benchmarks(BENCHMARK_FP, Cfg["all"]["root"] / "stats")
+    compile_benchmarks(BENCHMARK_FP, Cfg, rules)
 
 
 onerror:
     print("Sunbeam failed with error.")
-    compile_benchmarks(BENCHMARK_FP, Cfg["all"]["root"] / "stats")
+    compile_benchmarks(BENCHMARK_FP, Cfg, rules)