User configurable hardware resources

Changelog.md

@@ -35,3 +35,8 @@ YYYY-MM-DD  John Doe
 
 * Bugfix: Fixes error when there is only one sample in input ped file (#34)
 * Adds system-testing for such only-one-sample-in-input setup (#35).
+
+2022-04-07  Manavalan Gajapathy
+
+* Previously hardcoded hardware resources for snakemake rules can now be supplied via `configs/workflow.yaml` (closes #48)
+* Modified multiqc conda env config to use explicit dependencies to get around installation issues (closes #47)
\ No newline at end of file

README.md

@@ -185,18 +185,24 @@ snakemake rules.
 
 ### Set up workflow config file
 
-QuaC requires a workflow config file in yaml format (`configs/workflow.yaml`), which provides filepaths to necessary
-dependencies required by certain QC tools. Their format should look like:
+QuaC requires a workflow config file in yaml format ([`configs/workflow.yaml`](./configs/workflow.yaml)), which provides filepaths to necessary
+dataset dependencies required by certain QC tools. In addition, hardware resources can be configured (refer to [`configs/workflow.yaml`](./configs/workflow.y) for more info). File format should look like:
 
 ```yaml
-ref: "path to ref genome path"
-somalier:
-    sites: "path to somalier's site file"
-    labels_1kg: "path to somalier's ancestry-labels-1kg file"
-    somalier_1kg: "dirpath to somalier's 1kg-somalier files"
-verifyBamID:
-    svd_dat_wgs: "path to WGS resources .dat files"
-    svd_dat_exome: "path to exome resources .dat files"
+datasets:
+    ref: "path to ref genome path"
+    somalier:
+        sites: "path to somalier's site file"
+        labels_1kg: "path to somalier's ancestry-labels-1kg file"
+        somalier_1kg: "dirpath to somalier's 1kg-somalier files"
+    verifyBamID:
+        svd_dat_wgs: "path to WGS resources .dat files"
+        svd_dat_exome: "path to exome resources .dat files"
+
+#### hardware resources ####
+resources:
+    ...
+    ...
 ```
 
 #### Prepare verifybamid datasets for exome analysis

configs/cluster_config.json

@@ -20,4 +20,4 @@
     "multiqc_aggregation_all_samples": {
         "mem-per-cpu": "24G"
     }
-}
+}
\ No newline at end of file

configs/env/multiqc.yaml

 channels:
-  - conda-forge
-  - anaconda
   - bioconda
+  - conda-forge
+  - defaults
 dependencies:
-  - python =3.6
-  - multiqc=1.9
+  - python=3.6.13
+  - multiqc==1.9
+  - networkx=2.5
+  - numpy=1.19.5
+  - _libgcc_mutex=0.1
+  - _openmp_mutex=4.5
+  - brotlipy=0.7.0
+  - ca-certificates=2021.5.30
+  - certifi=2021.5.30
+  - cffi=1.14.6
+  - chardet=4.0.0
+  - charset-normalizer=2.0.0
+  - click=8.0.1
+  - coloredlogs=15.0.1
+  - colormath=3.0.0
+  - cryptography=3.4.7
+  - cycler=0.10.0
+  - decorator=5.0.9
+  - freetype=2.10.4
+  - future=0.18.2
+  - humanfriendly=9.2
+  - idna=3.1
+  - importlib-metadata=4.6.3
+  - jbig=2.1
+  - jinja2=3.0.1
+  - jpeg=9d
+  - kiwisolver=1.3.1
+  - lcms2=2.12
+  - ld_impl_linux-64=2.36.1
+  - lerc=2.2.1
+  - libblas=3.9.0
+  - libcblas=3.9.0
+  - libdeflate=1.7
+  - libffi=3.3
+  - libgcc-ng=11.1.0
+  - libgfortran-ng=11.1.0
+  - libgfortran5=11.1.0
+  - libgomp=11.1.0
+  - liblapack=3.9.0
+  - libopenblas=0.3.17
+  - libpng=1.6.37
+  - libstdcxx-ng=11.1.0
+  - libtiff=4.3.0
+  - libwebp-base=1.2.0
+  - lz4-c=1.9.3
+  - lzstring=1.0.4
+  - markdown=3.3.4
+  - markupsafe=2.0.1
+  - matplotlib-base=3.3.4
+  - ncurses=6.2
+  - olefile=0.46
+  - openjpeg=2.4.0
+  - openssl=1.1.1k
+  - pillow=8.3.1
+  - pip=21.2.3
+  - pycparser=2.20
+  - pyopenssl=20.0.1
+  - pyparsing=2.4.7
+  - pysocks=1.7.1
+  - python-dateutil=2.8.2
+  - python_abi=3.6
+  - pyyaml=5.4.1
+  - readline=8.1
+  - requests=2.26.0
+  - setuptools=49.6.0
+  - simplejson=3.8.1
+  - six=1.16.0
+  - spectra=0.0.11
+  - sqlite=3.36.0
+  - tk=8.6.10
+  - tornado=6.1
+  - typing_extensions=3.10.0.0
+  - urllib3=1.26.6
+  - wheel=0.37.0
+  - xz=5.2.5
+  - yaml=0.2.5
+  - zipp=3.5.0
+  - zlib=1.2.11
+  - zstd=1.5.0

configs/workflow.yaml

-ref: "/data/project/worthey_lab/datasets_central/human_reference_genome/processed/GRCh38/no_alt_rel20190408/GCA_000001405.15_GRCh38_no_alt_analysis_set.fna"
-somalier:
-    sites: "/data/project/worthey_lab/manual_datasets_central/somalier/0.2.13/sites/sites.hg38.vcf.gz"
-    labels_1kg: "/data/project/worthey_lab/manual_datasets_central/somalier/0.2.13/ancestry/ancestry-labels-1kg.tsv"
-    somalier_1kg: "/data/project/worthey_lab/manual_datasets_central/somalier/0.2.13/ancestry/1kg-somalier/"
-verifyBamID:
-    svd_dat_wgs: "/data/project/worthey_lab/manual_datasets_central/verifyBamID/2.0.1/resource/wgs/1000g.phase3.100k.b38.vcf.gz.dat"
-    svd_dat_exome: "/data/project/worthey_lab/manual_datasets_central/verifyBamID/2.0.1/resource/exome/chr_added/1000g.phase3.10k.b38.exome.vcf.gz.dat"
+datasets:
+    ref: "/data/project/worthey_lab/datasets_central/human_reference_genome/processed/GRCh38/no_alt_rel20190408/GCA_000001405.15_GRCh38_no_alt_analysis_set.fna"
+    somalier:
+        sites: "/data/project/worthey_lab/manual_datasets_central/somalier/0.2.13/sites/sites.hg38.vcf.gz"
+        labels_1kg: "/data/project/worthey_lab/manual_datasets_central/somalier/0.2.13/ancestry/ancestry-labels-1kg.tsv"
+        somalier_1kg: "/data/project/worthey_lab/manual_datasets_central/somalier/0.2.13/ancestry/1kg-somalier/"
+    verifyBamID:
+        svd_dat_wgs: "/data/project/worthey_lab/manual_datasets_central/verifyBamID/2.0.1/resource/wgs/1000g.phase3.100k.b38.vcf.gz.dat"
+        svd_dat_exome: "/data/project/worthey_lab/manual_datasets_central/verifyBamID/2.0.1/resource/exome/chr_added/1000g.phase3.10k.b38.exome.vcf.gz.dat"
+        
+#### hardware resources ####
+resources:
+    qualimap_bamqc:
+        no_cpu: 2
+        mem_per_cpu: "24G"
+    mosdepth_coverage:
+        no_cpu: 4
+    verifybamid:
+        no_cpu: 4

src/run_quac.py

@@ -43,17 +43,17 @@ def read_workflow_config(workflow_config_fpath):
         data = yaml.safe_load(fh)
 
     mount_paths = set()
-
+    datasets = data["datasets"]
     # ref genome
-    mount_paths.add(Path(data["ref"]).parent)
+    mount_paths.add(Path(datasets["ref"]).parent)
 
     # somalier resource files
-    for resource in data["somalier"]:
-        mount_paths.add(Path(data["somalier"][resource]).parent)
+    for resource in datasets["somalier"]:
+        mount_paths.add(Path(datasets["somalier"][resource]).parent)
 
     # verifyBamID resource files
-    for resource in data["verifyBamID"]:
-        mount_paths.add(Path(data["verifyBamID"][resource]).parent)
+    for resource in datasets["verifyBamID"]:
+        mount_paths.add(Path(datasets["verifyBamID"][resource]).parent)
 
     return mount_paths
 

workflow/rules/aggregate_results.smk

@@ -50,6 +50,9 @@ rule multiqc_by_sample_initial_pass:
         # multiqc uses fastq's filenames to identify sample names. Rename them to in-house names,
         # using custom rename config file
         extra=lambda wildcards, input: f"--config {input.multiqc_config} --sample-names {input.rename_config}",
+    conda:
+        ### see issue #47 on why local conda env is used to sidestep snakemake-wrapper's ###
+        str(WORKFLOW_PATH / "configs/env/multiqc.yaml")
     wrapper:
         "0.64.0/bio/multiqc"
 
@@ -133,10 +136,14 @@ rule multiqc_by_sample_final_pass:
         # multiqc uses fastq's filenames to identify sample names. Rename them to in-house names,
         # using custom rename config file
         extra=lambda wildcards, input: f"--config {input.multiqc_config} --sample-names {input.rename_config}",
+    conda:
+        ### see issue #47 on why local conda env is used to sidestep snakemake-wrapper's ###
+        str(WORKFLOW_PATH / "configs/env/multiqc.yaml")
     wrapper:
         "0.64.0/bio/multiqc"
 
 
+
 ##########################   Multi-sample QC aggregation  ##########################
 localrules:
     aggregate_sample_rename_configs,
@@ -192,5 +199,8 @@ rule multiqc_aggregation_all_samples:
                                             --sample-names {input.rename_config} \
                                             --cl_config "max_table_rows: 2000"'
         ),
+    conda:
+        ### see issue #47 on why local conda env is used to sidestep snakemake-wrapper's ###
+        str(WORKFLOW_PATH / "configs/env/multiqc.yaml")
     wrapper:
         "0.64.0/bio/multiqc"

workflow/rules/coverage_analysis.smk

@@ -24,11 +24,11 @@ rule qualimap_bamqc:
         "stats bam using qualimap. Sample: {wildcards.sample}"
     conda:
         str(WORKFLOW_PATH / "configs/env/qualimap.yaml")
-    threads: 2
+    threads: config["resources"]["qualimap_bamqc"]["no_cpu"]
     params:
         outdir=lambda wildcards, output: str(Path(output["html_report"]).parent),
         capture_bed=lambda wildcards, input: f"--feature-file {input.target_regions}" if input.target_regions else "",
-        java_mem="24G",
+        java_mem=config["resources"]["qualimap_bamqc"]["mem_per_cpu"],
     shell:
         r"""
         unset DISPLAY
@@ -49,7 +49,7 @@ rule picard_collect_multiple_metrics:
     input:
         bam=PROJECT_PATH / "{sample}" / "bam" / "{sample}.bam",
         index=PROJECT_PATH / "{sample}" / "bam" / "{sample}.bam.bai",
-        ref=config["ref"],
+        ref=config["datasets"]["ref"],
     output:
         multiext(
             str(OUT_DIR / "{sample}" / "qc" / "picard-stats" / "{sample}"),
@@ -68,7 +68,7 @@ rule picard_collect_wgs_metrics:
     input:
         bam=PROJECT_PATH / "{sample}" / "bam" / "{sample}.bam",
         index=PROJECT_PATH / "{sample}" / "bam" / "{sample}.bam.bai",
-        ref=config["ref"],
+        ref=config["datasets"]["ref"],
     output:
         OUT_DIR / "{sample}" / "qc" / "picard-stats" / "{sample}.collect_wgs_metrics",
     message:
@@ -97,7 +97,7 @@ rule mosdepth_coverage:
         "Running mosdepth for coverage. Sample: {wildcards.sample}"
     conda:
         str(WORKFLOW_PATH / "configs/env/mosdepth.yaml")
-    threads: 4
+    threads: config["resources"]["mosdepth_coverage"]["no_cpu"]
     params:
         out_prefix=lambda wildcards, output: output["summary"].replace(".mosdepth.summary.txt", ""),
         capture_bed=lambda wildcards, input: f"--by {input.target_regions}" if input.target_regions else "",

workflow/rules/relatedness_ancestry.smk

@@ -2,8 +2,8 @@ rule somalier_extract:
     input:
         bam=PROJECT_PATH / "{sample}" / "bam" / "{sample}.bam",
         bam_index=PROJECT_PATH / "{sample}" / "bam" / "{sample}.bam.bai",
-        sites=config["somalier"]["sites"],
-        ref_genome=config["ref"],
+        sites=config["datasets"]["somalier"]["sites"],
+        ref_genome=config["datasets"]["ref"],
     output:
         protected(OUT_DIR / "project_level_qc" / "somalier" / "extract" / "{sample}.somalier"),
     message:
@@ -55,8 +55,8 @@ rule somalier_relate:
 rule somalier_ancestry:
     input:
         extracted=expand(OUT_DIR / "project_level_qc" / "somalier" / "extract" / "{sample}.somalier", sample=SAMPLES),
-        labels_1kg=config["somalier"]["labels_1kg"],
-        somalier_1kg_directory=config["somalier"]["somalier_1kg"],
+        labels_1kg=config["datasets"]["somalier"]["labels_1kg"],
+        somalier_1kg_directory=config["datasets"]["somalier"]["somalier_1kg"],
     output:
         out=protected(
             expand(

workflow/rules/within_species_contamintation.smk

 def get_svd(wildcards):
     if EXOME_MODE:
-        return expand(f"{config['verifyBamID']['svd_dat_exome']}.{{ext}}", ext=["bed", "mu", "UD"])
+        return expand(f"{config['datasets']['verifyBamID']['svd_dat_exome']}.{{ext}}", ext=["bed", "mu", "UD"])
     else:
-        return expand(f"{config['verifyBamID']['svd_dat_wgs']}.{{ext}}", ext=["bed", "mu", "UD"])
+        return expand(f"{config['datasets']['verifyBamID']['svd_dat_wgs']}.{{ext}}", ext=["bed", "mu", "UD"])
 
 
 rule verifybamid:
     input:
         bam=PROJECT_PATH / "{sample}" / "bam" / "{sample}.bam",
         bam_index=PROJECT_PATH / "{sample}" / "bam" / "{sample}.bam.bai",
-        ref_genome=config["ref"],
+        ref_genome=config["datasets"]["ref"],
         svd=get_svd,
     output:
         ancestry=protected(OUT_DIR / "{sample}" / "qc" / "verifyBamID" / "{sample}.Ancestry"),
@@ -22,7 +22,7 @@ rule verifybamid:
         svd_prefix=lambda wildcards, input: input["svd"][0].replace(Path(input["svd"][0]).suffix, ""),
         out_prefix=lambda wildcards, output: output["ancestry"].replace(".Ancestry", ""),
         sanity_check="--DisableSanityCheck" if is_testing_mode() else "",
-    threads: 4
+    threads: config["resources"]["verifybamid"]["no_cpu"]
     shell:
         r"""
         verifybamid2 {params.sanity_check} \