feat: add samtools markdup wrapper (#2926)

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### QC
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* [x] I confirm that:

For all wrappers added by this PR, 

* there is a test case which covers any introduced changes,
* `input:` and `output:` file paths in the resulting rule can be changed
arbitrarily,
* either the wrapper can only use a single core, or the example rule
contains a `threads: x` statement with `x` being a reasonable default,
* rule names in the test case are in
[snake_case](https://en.wikipedia.org/wiki/Snake_case) and somehow tell
what the rule is about or match the tools purpose or name (e.g.,
`map_reads` for a step that maps reads),
* all `environment.yaml` specifications follow [the respective best
practices](https://stackoverflow.com/a/64594513/2352071),
* the `environment.yaml` pinning has been updated by running
`snakedeploy pin-conda-envs environment.yaml` on a linux machine,
* wherever possible, command line arguments are inferred and set
automatically (e.g. based on file extensions in `input:` or `output:`),
* all fields of the example rules in the `Snakefile`s and their entries
are explained via comments (`input:`/`output:`/`params:` etc.),
* `stderr` and/or `stdout` are logged correctly (`log:`), depending on
the wrapped tool,
* temporary files are either written to a unique hidden folder in the
working directory, or (better) stored where the Python function
`tempfile.gettempdir()` points to (see
[here](https://docs.python.org/3/library/tempfile.html#tempfile.gettempdir);
this also means that using any Python `tempfile` default behavior
works),
* the `meta.yaml` contains a link to the documentation of the respective
tool or command,
* `Snakefile`s pass the linting (`snakemake --lint`),
* `Snakefile`s are formatted with
[snakefmt](https://github.com/snakemake/snakefmt),
* Python wrapper scripts are formatted with
[black](https://black.readthedocs.io).
* Conda environments use a minimal amount of channels, in recommended
ordering. E.g. for bioconda, use (conda-forge, bioconda, nodefaults, as
conda-forge should have highest priority and defaults channels are
usually not needed because most packages are in conda-forge nowadays).

---------

Co-authored-by: Christian Meesters <[email protected]>

bio/samtools/calmd/meta.yaml

@@ -1,7 +1,12 @@
 name: samtools calmd
 description: Calculates MD and NM tags.
+url: http://www.htslib.org/doc/samtools-calmd.html
 authors:
   - Filipe G. Vieira
-notes: |
-  * The `extra` param allows for additional program arguments (not `-@/--threads` or `-O/--output-fmt`).
-  * For more information see, http://www.htslib.org/doc/samtools-calmd.html
+input:
+  - SAM/BAM/CRAM file
+output:
+  - SAM/BAM/CRAM file
+  - SAM/BAM/CRAM index file (optional)
+params:
+  - extra: additional program arguments (not `-@/--threads`, `--write-index`, `-m`, `-o` or `-O/--output-fmt`).

bio/samtools/markdup/environment.linux-64.pin.txt

@@ -0,0 +1,42 @@
+# This file may be used to create an environment using:
+# $ conda create --name <env> --file <this file>
+# platform: linux-64
+@EXPLICIT
+https://conda.anaconda.org/conda-forge/linux-64/_libgcc_mutex-0.1-conda_forge.tar.bz2#d7c89558ba9fa0495403155b64376d81
+https://conda.anaconda.org/conda-forge/linux-64/ca-certificates-2024.2.2-hbcca054_0.conda#2f4327a1cbe7f022401b236e915a5fef
+https://conda.anaconda.org/conda-forge/linux-64/ld_impl_linux-64-2.40-h41732ed_0.conda#7aca3059a1729aa76c597603f10b0dd3
+https://conda.anaconda.org/conda-forge/linux-64/libstdcxx-ng-13.2.0-h7e041cc_5.conda#f6f6600d18a4047b54f803cf708b868a
+https://conda.anaconda.org/conda-forge/noarch/tzdata-2024a-h0c530f3_0.conda#161081fc7cec0bfda0d86d7cb595f8d8
+https://conda.anaconda.org/conda-forge/linux-64/libgomp-13.2.0-h807b86a_5.conda#d211c42b9ce49aee3734fdc828731689
+https://conda.anaconda.org/conda-forge/linux-64/_openmp_mutex-4.5-2_gnu.tar.bz2#73aaf86a425cc6e73fcf236a5a46396d
+https://conda.anaconda.org/conda-forge/linux-64/libgcc-ng-13.2.0-h807b86a_5.conda#d4ff227c46917d3b4565302a2bbb276b
+https://conda.anaconda.org/conda-forge/linux-64/bzip2-1.0.8-hd590300_5.conda#69b8b6202a07720f448be700e300ccf4
+https://conda.anaconda.org/conda-forge/linux-64/c-ares-1.28.1-hd590300_0.conda#dcde58ff9a1f30b0037a2315d1846d1f
+https://conda.anaconda.org/conda-forge/linux-64/keyutils-1.6.1-h166bdaf_0.tar.bz2#30186d27e2c9fa62b45fb1476b7200e3
+https://conda.anaconda.org/conda-forge/linux-64/libdeflate-1.20-hd590300_0.conda#8e88f9389f1165d7c0936fe40d9a9a79
+https://conda.anaconda.org/conda-forge/linux-64/libev-4.33-hd590300_2.conda#172bf1cd1ff8629f2b1179945ed45055
+https://conda.anaconda.org/conda-forge/linux-64/libexpat-2.6.2-h59595ed_0.conda#e7ba12deb7020dd080c6c70e7b6f6a3d
+https://conda.anaconda.org/conda-forge/linux-64/libffi-3.4.2-h7f98852_5.tar.bz2#d645c6d2ac96843a2bfaccd2d62b3ac3
+https://conda.anaconda.org/conda-forge/linux-64/libnsl-2.0.1-hd590300_0.conda#30fd6e37fe21f86f4bd26d6ee73eeec7
+https://conda.anaconda.org/conda-forge/linux-64/libuuid-2.38.1-h0b41bf4_0.conda#40b61aab5c7ba9ff276c41cfffe6b80b
+https://conda.anaconda.org/conda-forge/linux-64/libxcrypt-4.4.36-hd590300_1.conda#5aa797f8787fe7a17d1b0821485b5adc
+https://conda.anaconda.org/conda-forge/linux-64/libzlib-1.2.13-hd590300_5.conda#f36c115f1ee199da648e0597ec2047ad
+https://conda.anaconda.org/conda-forge/linux-64/ncurses-6.4.20240210-h59595ed_0.conda#97da8860a0da5413c7c98a3b3838a645
+https://conda.anaconda.org/conda-forge/linux-64/openssl-3.2.1-hd590300_1.conda#9d731343cff6ee2e5a25c4a091bf8e2a
+https://conda.anaconda.org/conda-forge/linux-64/xz-5.2.6-h166bdaf_0.tar.bz2#2161070d867d1b1204ea749c8eec4ef0
+https://conda.anaconda.org/conda-forge/linux-64/libedit-3.1.20191231-he28a2e2_2.tar.bz2#4d331e44109e3f0e19b4cb8f9b82f3e1
+https://conda.anaconda.org/conda-forge/linux-64/libnghttp2-1.58.0-h47da74e_1.conda#700ac6ea6d53d5510591c4344d5c989a
+https://conda.anaconda.org/conda-forge/linux-64/libsqlite-3.45.3-h2797004_0.conda#b3316cbe90249da4f8e84cd66e1cc55b
+https://conda.anaconda.org/conda-forge/linux-64/libssh2-1.11.0-h0841786_0.conda#1f5a58e686b13bcfde88b93f547d23fe
+https://conda.anaconda.org/conda-forge/linux-64/readline-8.2-h8228510_1.conda#47d31b792659ce70f470b5c82fdfb7a4
+https://conda.anaconda.org/conda-forge/linux-64/tk-8.6.13-noxft_h4845f30_101.conda#d453b98d9c83e71da0741bb0ff4d76bc
+https://conda.anaconda.org/conda-forge/linux-64/zstd-1.5.5-hfc55251_0.conda#04b88013080254850d6c01ed54810589
+https://conda.anaconda.org/conda-forge/linux-64/krb5-1.21.2-h659d440_0.conda#cd95826dbd331ed1be26bdf401432844
+https://conda.anaconda.org/conda-forge/linux-64/python-3.12.3-hab00c5b_0_cpython.conda#2540b74d304f71d3e89c81209db4db84
+https://conda.anaconda.org/conda-forge/linux-64/libcurl-8.7.1-hca28451_0.conda#755c7f876815003337d2c61ff5d047e5
+https://conda.anaconda.org/conda-forge/noarch/setuptools-69.5.1-pyhd8ed1ab_0.conda#7462280d81f639363e6e63c81276bd9e
+https://conda.anaconda.org/bioconda/noarch/snakemake-wrapper-utils-0.6.2-pyhdfd78af_0.tar.bz2#fd8759bbd04116eace828c4fab906096
+https://conda.anaconda.org/conda-forge/noarch/wheel-0.43.0-pyhd8ed1ab_1.conda#0b5293a157c2b5cd513dd1b03d8d3aae
+https://conda.anaconda.org/bioconda/linux-64/htslib-1.20-h81da01d_0.tar.bz2#1084947eefd2bbe9c1f84ca24061a9d5
+https://conda.anaconda.org/conda-forge/noarch/pip-24.0-pyhd8ed1ab_0.conda#f586ac1e56c8638b64f9c8122a7b8a67
+https://conda.anaconda.org/bioconda/linux-64/samtools-1.20-h50ea8bc_0.tar.bz2#7b3b1d0feea64e7e211ae24e7cd126d8

bio/samtools/markdup/environment.yaml

@@ -0,0 +1,7 @@
+channels:
+  - conda-forge
+  - bioconda
+  - nodefaults
+dependencies:
+  - samtools =1.20
+  - snakemake-wrapper-utils =0.6.2

bio/samtools/markdup/meta.yaml

@@ -0,0 +1,12 @@
+name: samtools markdup
+description: Mark duplicate alignments in a coordinate sorted file .
+url: http://www.htslib.org/doc/samtools-markdup.html
+authors:
+  - Filipe G. Vieira
+input:
+  - SAM/BAM/CRAM file
+output:
+  - SAM/BAM/CRAM file
+  - SAM/BAM/CRAM index file (optional)
+params:
+  - extra: additional program arguments (not `-@/--threads`, `--write-index`, `-m`, `-T`, `-f`, `-o` or `-O/--output-fmt`).

bio/samtools/markdup/test/Snakefile

@@ -0,0 +1,13 @@
+rule samtools_markdup:
+    input:
+        aln="{sample}.bam",
+    output:
+        bam="{sample}.markdup.bam",
+        idx="{sample}.markdup.bam.csi",
+    log:
+        "{sample}.markdup.log",
+    params:
+        extra="-c --no-PG",
+    threads: 2
+    wrapper:
+        "master/bio/samtools/markdup"

bio/samtools/markdup/wrapper.py

@@ -0,0 +1,24 @@
+__author__ = "Filipe G. Vieira"
+__copyright__ = "Copyright 2024, Filipe G. Vieira"
+__license__ = "MIT"
+
+
+import tempfile
+from pathlib import Path
+from snakemake.shell import shell
+from snakemake_wrapper_utils.samtools import get_samtools_opts
+
+samtools_opts = get_samtools_opts(snakemake, parse_output=False)
+extra = snakemake.params.get("extra", "")
+log = snakemake.log_fmt_shell(stdout=False, stderr=True)
+
+metrics = snakemake.output.get("metrics", "")
+if metrics:
+    metrics = f"-f {metrics}"
+
+
+with tempfile.TemporaryDirectory() as tmpdir:
+    tmp_prefix = Path(tmpdir) / "samtools_markdup"
+    shell(
+        "samtools markdup {samtools_opts} {extra} -T {tmp_prefix} {metrics} {snakemake.input[0]} {snakemake.output[0]} {log}"
+    )

test.py

@@ -4097,6 +4097,14 @@ def test_samtools_mpileup():
     )
 
 
+@skip_if_not_modified
+def test_samtools_mpileup():
+    run(
+        "bio/samtools/markdup",
+        ["snakemake", "--cores", "1", "a.markdup.bam", "--use-conda", "-F"],
+    )
+
+
 @skip_if_not_modified
 def test_samtools_stats():
     run(