From 0507ed5e0bb82fb4cfb42ff6ff03664461643177 Mon Sep 17 00:00:00 2001
From: "christoph.stritt@unibas.ch" <christoph.stritt@unibas.ch>
Date: Wed, 18 Oct 2023 14:49:47 +0200
Subject: [PATCH] Parameter outdir added to config

---
 .gitignore                                    |    3 +-
 README.md                                     |   34 +-
 assembly/README.md                            |   36 +-
 assembly/config/config.yaml                   |   10 +-
 assembly/config/samples.tsv                   |    0
 assembly/container/README.md                  |    6 +-
 assembly/container/assemblySC.def             |    0
 assembly/container/conda-linux-64.lock        |  161 +-
 assembly/container/conda-lock.yml             | 3859 ++++++++---------
 assembly/container/environment.yml            |    2 +-
 assembly/resources/H37Rv.gbf                  |    0
 assembly/workflow/Snakefile                   |   27 +-
 assembly/workflow/rules/annotate.smk          |   47 +-
 assembly/workflow/rules/assemble.smk          |    9 +-
 assembly/workflow/rules/circularize.smk       |   44 +-
 assembly/workflow/rules/cleanup.smk           |    7 -
 assembly/workflow/rules/common.smk            |    0
 assembly/workflow/rules/mapreads.smk          |    0
 assembly/workflow/rules/readQC.smk            |    6 +-
 assembly/workflow/rules/summarize.smk         |   15 +-
 fig.png                                       |  Bin 42853 -> 0 bytes
 variantcalling/README.md                      |    8 +
 variantcalling/config/biopython.yaml          |    0
 variantcalling/config/config.yaml             |    0
 variantcalling/config/samples.txt             |    0
 variantcalling/workflow/Snakefile             |    0
 .../workflow/scripts/combine_assemblies.py    |    0
 27 files changed, 1948 insertions(+), 2326 deletions(-)
 mode change 100644 => 100755 .gitignore
 mode change 100644 => 100755 README.md
 mode change 100644 => 100755 assembly/README.md
 mode change 100644 => 100755 assembly/config/config.yaml
 mode change 100644 => 100755 assembly/config/samples.tsv
 mode change 100644 => 100755 assembly/container/README.md
 mode change 100644 => 100755 assembly/container/assemblySC.def
 mode change 100644 => 100755 assembly/container/conda-linux-64.lock
 mode change 100644 => 100755 assembly/container/conda-lock.yml
 mode change 100644 => 100755 assembly/container/environment.yml
 mode change 100644 => 100755 assembly/resources/H37Rv.gbf
 mode change 100644 => 100755 assembly/workflow/rules/annotate.smk
 mode change 100644 => 100755 assembly/workflow/rules/assemble.smk
 mode change 100644 => 100755 assembly/workflow/rules/circularize.smk
 delete mode 100644 assembly/workflow/rules/cleanup.smk
 mode change 100644 => 100755 assembly/workflow/rules/common.smk
 mode change 100644 => 100755 assembly/workflow/rules/mapreads.smk
 mode change 100644 => 100755 assembly/workflow/rules/readQC.smk
 mode change 100644 => 100755 assembly/workflow/rules/summarize.smk
 delete mode 100644 fig.png
 mode change 100644 => 100755 variantcalling/README.md
 mode change 100644 => 100755 variantcalling/config/biopython.yaml
 mode change 100644 => 100755 variantcalling/config/config.yaml
 mode change 100644 => 100755 variantcalling/config/samples.txt
 mode change 100644 => 100755 variantcalling/workflow/Snakefile
 mode change 100644 => 100755 variantcalling/workflow/scripts/combine_assemblies.py

diff --git a/.gitignore b/.gitignore
old mode 100644
new mode 100755
index 2defeaa..d8d6f29
--- a/.gitignore
+++ b/.gitignore
@@ -1,4 +1,5 @@
 pangenome
 assembly/container/assemblySC.sif
 assembly/.snakemake
-assembly/rulegraph.pdf
\ No newline at end of file
+assembly/rulegraph.pdf
+facienda.md
\ No newline at end of file
diff --git a/README.md b/README.md
old mode 100644
new mode 100755
index a1293f5..1efd40a
--- a/README.md
+++ b/README.md
@@ -6,15 +6,39 @@ This folder contains two Snakemake workflows:
 
 This is ongoing work, some things will change.
 
+
 ## Requirements
-Running the workflows requires [Snakemake](https://snakemake.readthedocs.io) and [Singularity](https://docs.sylabs.io/guides/latest/user-guide/). Both are installed on sciCORE and can be loaded as modules: 
+On the sciCORE cluster, the pipeline is installed in the GROUP folder (**/scicore/home/gagneux/GROUP/PacbioSnake**) and ready to run. 
+
+In other contexts, four things need to be set up before the pipeline can be run: 
+  
+  1. Install Snakemake and Singularity
+  2. Build the singularity container for the assembly pipeline
+  3. Download the bakta database for genome annotation
+  4. Pull the singularity container for the variant calling pipeline
+
+These steps are detailed below. 
+
+
+### 1. Install Snakemake and Singularity
+As described on the [Snakemake](https://snakemake.readthedocs.io) and the [Singularity](https://docs.sylabs.io/guides/latest/user-guide/) sites. 
+
 
+### 2. Build the singularity container for the assembly pipeline
 ```
-ml snakemake/6.6.1-foss-2021a 
-ml Singularity/2.6.1
+cd assembly/container
+sudo singularity build assemblySC.sif assemblySC.def
 ```
 
-<img src="fig.png"  width="50%" height="50%">
+
+### 3. Download the bakta database for genome annotation
+Light-weight (1.3 Gb) and full (33.1 Gb) databases for the *bakta* annotation tool can be downloaded from https://zenodo.org/records/7669534.
+The extracted folder should be located at assembly/resources/bakta_db/. Otherwise the path to the database can be modified in the assembly config file.
+
+
+### 4. Pull the singularity container for the variant calling pipeline
+```
+singularity pull docker://ghcr.io/pangenome/pggb:latest
+```
 
 
-*Section of a genome graph constructed from diverse MTBC genomes. It shows a nested structural variant: an IS6110 insertion within the TBD1 region.*
diff --git a/assembly/README.md b/assembly/README.md
old mode 100644
new mode 100755
index e55f57e..f3b9227
--- a/assembly/README.md
+++ b/assembly/README.md
@@ -6,16 +6,6 @@ The user needs to modify two things to run the workflow on her samples:
 - the file config/config.yaml, which contains global options for the analysis 
 
 
-## container
-Problem: 1.6 gb container on gitlab? Building or loading container requires sudo...
-
-
-```
-sudo singularity build assemblySMK.sif assemblySMK.def
-```
-
-
-
 ## samples.tsv
 This is a tab-separated table with a header and two colums (see example): the first containing the sample names, which will be used to name the assemblies; the second with the absolute paths to the fastq files. 
 
@@ -57,20 +47,30 @@ Important: singularity containers most be given access to the file locations thr
 
 It's convenient to run snakemake in a screen, so we can do other things on scicore while it's running and occasionally check the progress.
 
-Important snakemake arguments:
-    --jobs: 
-    --cluster
 
 ```
+# Open screen 
 screen -r assembly
 
+# Load Snakemake module
+ml snakemake/6.6.1-foss-2021a 
+
+# Dry run 
+
+
+# Real run 
 snakemake \
+ --config samples=1.5 \
+ --config outdir=./results \
+
  --jobs 4 
- -k \
- --latency-wait 60 \
  --use-singularity --singularity-args "--bind /scicore/home/gagneux/GROUP/tbresearch/genomes/IN_PROGRESS/PacBio_genomes/Gagneux --bind /scicore/home/gagneux/stritt0001/TB/projects/pacbio_microscale/ --bind /scratch" \
- --cluster "sbatch --job-name=hifi_simul --cpus-per-task=4 --mem-per-cpu=4G --time=06:00:00 --qos=6hours --output=hifi_simul.o%j --error=hifi_simul.e%j"
+ --cluster "sbatch --job-name=pbassembly --cpus-per-task=4 --mem-per-cpu=4G --time=06:00:00 --qos=6hours --output=pbassembly.o%j --error=pbassembly.e%j"
 
-```
 
-Leave the screen with CTRL+a+d.
\ No newline at end of file
+# Leave the screen: CTRL+a+d
+
+# Return to the screen 
+screen -r assembly
+
+```
\ No newline at end of file
diff --git a/assembly/config/config.yaml b/assembly/config/config.yaml
old mode 100644
new mode 100755
index 6b82edb..e3405c4
--- a/assembly/config/config.yaml
+++ b/assembly/config/config.yaml
@@ -2,16 +2,16 @@
 #
 ##############################
 
-project_directory: ./results
-output_prefix: pb_bernese
 samples: config/samples.tsv
+outdir: ./results
+output_prefix: pb_bernese
 
 ref:
   genome_size: 4.4m
   gbf: resources/H37Rv.gbf
 
-threads: 4
+bakta_db: resources/bakta_db
 
-keep_intermediate: "Yes"
+threads_per_job: 4
 
-mapreads: "No"
+keep_intermediate: "Yes"
diff --git a/assembly/config/samples.tsv b/assembly/config/samples.tsv
old mode 100644
new mode 100755
diff --git a/assembly/container/README.md b/assembly/container/README.md
old mode 100644
new mode 100755
index 83dbaae..d275f24
--- a/assembly/container/README.md
+++ b/assembly/container/README.md
@@ -34,8 +34,4 @@ conda env update --file environment.yml --prune
 conda-lock --mamba -f environment.yml -p linux-64
 conda-lock render -p linux-64 # allows using mamba create --file conda-linux-64.lock
 
-Problem: 1.6 gb container on gitlab? Building or loading container requires sudo...
-
-```
-sudo singularity build assemblySC.sif assemblySC.def
-```
\ No newline at end of file
+# The conda-linux-64.lock file is then used in assemblySC.def to build the container
diff --git a/assembly/container/assemblySC.def b/assembly/container/assemblySC.def
old mode 100644
new mode 100755
diff --git a/assembly/container/conda-linux-64.lock b/assembly/container/conda-linux-64.lock
old mode 100644
new mode 100755
index 7a872e3..15afcb4
--- a/assembly/container/conda-linux-64.lock
+++ b/assembly/container/conda-linux-64.lock
@@ -1,14 +1,12 @@
 # Generated by conda-lock.
 # platform: linux-64
-# input_hash: 926ab17aedcc8b15a4be8db176a2c48cafc2fcb2c9f778737a63eb301e4e346e
+# input_hash: 2e06febb1f32f5d3e52edc793538b8ec57542223dda338ed8fb24ab1ce919365
 @EXPLICIT
 https://conda.anaconda.org/conda-forge/linux-64/_libgcc_mutex-0.1-conda_forge.tar.bz2#d7c89558ba9fa0495403155b64376d81
 https://repo.anaconda.com/pkgs/main/noarch/_sysroot_linux-64_curr_repodata_hack-3-haa98f57_10.tar.bz2#3d11810264df927797876ba64fd2a714
 https://repo.anaconda.com/pkgs/main/linux-64/blas-1.0-openblas.conda#9ddfcaef10d79366c90128f5dc444be8
-https://conda.anaconda.org/bioconda/linux-64/blast-legacy-2.2.26-h9ee0642_3.tar.bz2#b7fe67ef984501e8089a142f1f58ab2f
 https://repo.anaconda.com/pkgs/main/linux-64/ca-certificates-2023.08.22-h06a4308_0.conda#243d5065a09a3e85ab888c05f5b6445a
 https://repo.anaconda.com/pkgs/main/linux-64/ld_impl_linux-64-2.38-h1181459_1.conda#68eedfd9c06f2b0e6888d8db345b7f5b
-https://conda.anaconda.org/conda-forge/linux-64/libgfortran-3.0.0-1.tar.bz2#d7c7e92a8ccc518709474dd3eda896b9
 https://repo.anaconda.com/pkgs/main/linux-64/libgfortran5-11.2.0-h1234567_1.conda#36a01a8c30e0cadf0d3e842c50b73f3b
 https://conda.anaconda.org/conda-forge/linux-64/libstdcxx-ng-13.2.0-h7e041cc_2.conda#9172c297304f2a20134fc56c97fbe229
 https://repo.anaconda.com/pkgs/main/noarch/tzdata-2023c-h04d1e81_0.conda#29db02adf8808f7c64642cead3e28acd
@@ -19,21 +17,18 @@ https://conda.anaconda.org/conda-forge/linux-64/_openmp_mutex-4.5-2_gnu.tar.bz2#
 https://repo.anaconda.com/pkgs/main/noarch/sysroot_linux-64-2.17-h57e8cba_10.tar.bz2#daa11b19c141284d62536ba03f4c73aa
 https://conda.anaconda.org/conda-forge/linux-64/libgcc-ng-13.2.0-h807b86a_2.conda#c28003b0be0494f9a7664389146716ff
 https://conda.anaconda.org/bioconda/linux-64/aragorn-1.2.41-h031d066_1.tar.bz2#d4ed7d256f07678d839cadedd1d49443
-https://conda.anaconda.org/conda-forge/linux-64/argtable2-2.13-h14c3975_1001.tar.bz2#b9e0ac5d747ceab0c8b85a470358e1a6
 https://repo.anaconda.com/pkgs/main/linux-64/bzip2-1.0.8-h7b6447c_0.conda#9303f4af7c004e069bae22bde8d800ee
 https://repo.anaconda.com/pkgs/main/linux-64/c-ares-1.19.1-h5eee18b_0.conda#6cfbce52273a1cb888821f18ceaa83c4
-https://conda.anaconda.org/bioconda/linux-64/clustalw-2.1-h4ac6f70_9.tar.bz2#919194f6f7d733afff4d3c6f54e08d07
 https://repo.anaconda.com/pkgs/main/linux-64/expat-2.5.0-h6a678d5_0.conda#9a21d99d49a0a556cf9590430dec8ec0
 https://repo.anaconda.com/pkgs/main/linux-64/giflib-5.2.1-h5eee18b_3.conda#aa7d64adb3cd8a75d398167f8c29afc3
 https://conda.anaconda.org/bioconda/linux-64/hmmer-3.3.2-hdbdd923_4.tar.bz2#805f24f8e8109e5d3d16cfad6799af46
 https://repo.anaconda.com/pkgs/main/linux-64/icu-58.2-he6710b0_3.conda#48cc14d5ad1a9bcd8dac17211a8deb8b
+https://repo.anaconda.com/pkgs/main/linux-64/isa-l-2.30.0-h7f8727e_0.conda#3acfe83a308fabe6cc27201716f50071
 https://repo.anaconda.com/pkgs/main/linux-64/jpeg-9e-h5eee18b_1.conda#ac373800fda872108412d1ccfe3fa572
 https://repo.anaconda.com/pkgs/main/linux-64/libbrotlicommon-1.0.9-h5eee18b_7.conda#73357cb8fde4b92707ec575c8d8a7ebc
-https://repo.anaconda.com/pkgs/main/linux-64/libdb-6.2.32-h6a678d5_1.conda#3f0e8b19439efa7dad29eb8f6586f09e
 https://conda.anaconda.org/conda-forge/linux-64/libdeflate-1.18-h0b41bf4_0.conda#6aa9c9de5542ecb07fdda9ca626252d8
 https://repo.anaconda.com/pkgs/main/linux-64/libev-4.33-h7f8727e_1.conda#5065620db4393fb549f30114a33897d1
 https://repo.anaconda.com/pkgs/main/linux-64/libffi-3.4.4-h6a678d5_0.conda#06e288f9250abef59b9a367d151fc339
-https://repo.anaconda.com/pkgs/main/linux-64/libidn11-1.33-h7b6447c_0.conda#75d5c232628eb6701d7a491716243a1f
 https://repo.anaconda.com/pkgs/main/linux-64/libnsl-2.0.0-h5eee18b_0.conda#55e3f1b0c2a70454cdf1a5d64fb44752
 https://repo.anaconda.com/pkgs/main/linux-64/libopenblas-0.3.21-h043d6bf_0.conda#7f7324dcc3c4761a14f3e4ac443235a7
 https://repo.anaconda.com/pkgs/main/linux-64/libunistring-0.9.10-h27cfd23_0.conda#5b6ed6cd1b1ca3a383daef1d6464d02a
@@ -43,18 +38,14 @@ https://repo.anaconda.com/pkgs/main/linux-64/libxcb-1.15-h7f8727e_0.conda#ada518
 https://conda.anaconda.org/conda-forge/linux-64/libzlib-1.2.13-hd590300_5.conda#f36c115f1ee199da648e0597ec2047ad
 https://conda.anaconda.org/conda-forge/linux-64/llvm-openmp-8.0.1-hc9558a2_0.tar.bz2#67590caab043d6d7ffc371f9cced7848
 https://repo.anaconda.com/pkgs/main/linux-64/lz4-c-1.9.4-h6a678d5_0.conda#53915e9402180a7f22ea619c41089520
-https://conda.anaconda.org/bioconda/linux-64/mafft-7.520-h031d066_2.tar.bz2#5623284463f08717e04eb6cf22242301
-https://conda.anaconda.org/bioconda/linux-64/muscle-5.1-h4ac6f70_3.tar.bz2#aea487cbcbed07625e0963472c4ac568
 https://repo.anaconda.com/pkgs/main/linux-64/ncurses-6.4-h6a678d5_0.conda#5558eec6e2191741a92f832ea826251c
 https://conda.anaconda.org/conda-forge/linux-64/openssl-3.1.3-hd590300_0.conda#7bb88ce04c8deb9f7d763ae04a1da72f
 https://conda.anaconda.org/conda-forge/linux-64/ossuuid-1.6.2-hf484d3e_1000.tar.bz2#0ca24876ead80a9290d3936aea5fefb1
-https://conda.anaconda.org/bioconda/linux-64/paml-4.10.6-h031d066_2.tar.bz2#2adac5d4627dacbf16552a5e677a2a0b
 https://repo.anaconda.com/pkgs/main/linux-64/pcre-8.45-h295c915_0.conda#b32ccc24d1d9808618c1e898da60f68d
-https://conda.anaconda.org/bioconda/linux-64/poa-2.0-h031d066_5.tar.bz2#7f92f2dd187e08868ffc6a9e12525f75
+https://conda.anaconda.org/bioconda/linux-64/piler-cr-1.06-h4ac6f70_4.tar.bz2#7347a0cd1ec5952af9566107bd7521bc
 https://conda.anaconda.org/bioconda/linux-64/prodigal-2.6.3-h031d066_6.tar.bz2#05eb05a68e41b289530c1f434a63fc73
 https://repo.anaconda.com/pkgs/main/linux-64/xz-5.4.2-h5eee18b_0.conda#bcd31de48a0dcb44bc5b99675800c5cc
-https://conda.anaconda.org/bioconda/linux-64/bedtools-2.31.0-hf5e1c6e_3.tar.bz2#12923179bf2aa30867534a335c8d1a46
-https://conda.anaconda.org/bioconda/linux-64/clustalo-1.2.4-hdbdd923_7.tar.bz2#24fd3aaebe5ab116cb8fbddd34d62e39
+https://repo.anaconda.com/pkgs/main/linux-64/yaml-0.2.5-h7b6447c_0.conda#39fdbf4db769e494ffb06d95680c83d8
 https://repo.anaconda.com/pkgs/main/linux-64/libbrotlidec-1.0.9-h5eee18b_7.conda#5c31f3bd570dc4d7d799117c98aad6e3
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 https://repo.anaconda.com/pkgs/main/linux-64/libedit-3.1.20221030-h5eee18b_0.conda#7c724a17739aceaf9d1633ff06962137
@@ -62,10 +53,10 @@ https://repo.anaconda.com/pkgs/main/linux-64/libevent-2.1.12-hdbd6064_1.conda#99
 https://repo.anaconda.com/pkgs/main/linux-64/libidn2-2.3.4-h5eee18b_0.conda#2bd46aa89ec576ad787afcdd93e5eafb
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 https://conda.anaconda.org/conda-forge/linux-64/openmp-8.0.1-0.tar.bz2#b35241079152e5cc891c99368395b2c6
+https://conda.anaconda.org/conda-forge/linux-64/pbzip2-1.1.13-h1fcc475_2.conda#e1bf3c0868789f3ddf5d1aeb47bc60a6
 https://repo.anaconda.com/pkgs/main/linux-64/perl-5.32.1-0_h5eee18b_perl5.conda#bcfda54960f1646e408a6a4764b6530a
 https://repo.anaconda.com/pkgs/main/linux-64/readline-8.2-h5eee18b_0.conda#be42180685cce6e6b0329201d9f48efb
 https://conda.anaconda.org/conda-forge/linux-64/zlib-1.2.13-hd590300_5.conda#68c34ec6149623be41a1933ab996a209
-https://conda.anaconda.org/bioconda/noarch/barrnap-0.9-hdfd78af_4.tar.bz2#da96203ff6df1a221c22dfde37951bdf
 https://repo.anaconda.com/pkgs/main/linux-64/brotli-bin-1.0.9-h5eee18b_7.conda#1cc9b5d3edf7bf3247941f4b5c083242
 https://conda.anaconda.org/bioconda/linux-64/bwa-0.7.17-he4a0461_11.tar.bz2#23832bbbdfb4a2c05e2df120068b1c78
 https://repo.anaconda.com/pkgs/main/linux-64/glib-2.69.1-he621ea3_2.conda#51cf1899782b3f3744aedd143fbc07f3
@@ -74,60 +65,48 @@ https://conda.anaconda.org/bioconda/linux-64/k8-0.2.5-hdcf5f25_4.tar.bz2#d3c49a9
 https://repo.anaconda.com/pkgs/main/linux-64/krb5-1.20.1-h143b758_1.conda#cf1accc86321fa25d6b978cc748039ae
 https://repo.anaconda.com/pkgs/main/linux-64/libcups-2.4.2-h2d74bed_1.conda#3f265c2172a9e8c90a74037b6fa13685
 https://repo.anaconda.com/pkgs/main/linux-64/libllvm14-14.0.6-hdb19cb5_3.conda#aefea2b45cf32f12b4f1ffaa70aa3201
-https://repo.anaconda.com/pkgs/main/linux-64/libnghttp2-1.52.0-h2d74bed_1.conda#44dde36df87a5173faa6c94e0c652306
+https://repo.anaconda.com/pkgs/main/linux-64/libnghttp2-1.57.0-h2d74bed_0.conda#674871621300f54e7ffcf93e6e341638
 https://repo.anaconda.com/pkgs/main/linux-64/libpng-1.6.39-h5eee18b_0.conda#f6aee38184512eb05b06c2e94d39ab22
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 https://conda.anaconda.org/bioconda/linux-64/mummer-3.23-pl5321hdbdd923_16.tar.bz2#f6a61224c4c60a9d207125d52d17aed9
-https://conda.anaconda.org/conda-forge/linux-64/parallel-20230922-ha770c72_0.conda#dddd6d76147c54b06b138146e03f2918
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-https://conda.anaconda.org/bioconda/noarch/perl-bio-featureio-1.6.905-pl5321hdfd78af_4.tar.bz2#1b4b260b45e9cac33fcb45918cda428b
-https://conda.anaconda.org/bioconda/noarch/perl-bio-tools-run-alignment-tcoffee-1.7.4-pl5321hdfd78af_5.tar.bz2#932416c9ba6a9af43609e04ec5952574
-https://conda.anaconda.org/bioconda/noarch/perl-bioperl-1.7.8-hdfd78af_1.tar.bz2#a693939710e572d0f85f6058b534e319
-https://conda.anaconda.org/bioconda/noarch/prokka-1.14.6-pl5321hdfd78af_5.tar.bz2#6aea788d2ca74ab50d6816e7e0a75da2
+https://conda.anaconda.org/bioconda/linux-64/diamond-2.1.8-h43eeafb_0.tar.bz2#86ccdf1d01687ea915c5a805ab6aefbc
+https://conda.anaconda.org/bioconda/linux-64/ncbi-amrfinderplus-3.11.26-h283d18e_0.tar.bz2#531aa783d5e124a7168a0107a8ba6bd9
+https://conda.anaconda.org/bioconda/noarch/bakta-1.8.2-pyhdfd78af_1.tar.bz2#fcb919368132b69a0bba9157d4fa16a0
diff --git a/assembly/container/conda-lock.yml b/assembly/container/conda-lock.yml
old mode 100644
new mode 100755
index e2ae3a4..5024caf
--- a/assembly/container/conda-lock.yml
+++ b/assembly/container/conda-lock.yml
@@ -1,4 +1,4 @@
-# This lock file was generated by conda-lock (https://github.com/conda-incubator/conda-lock). DO NOT EDIT!
+# This lock file was generated by conda-lock (https://github.com/conda/conda-lock). DO NOT EDIT!
 #
 # A "lock file" contains a concrete list of package versions (with checksums) to be installed. Unlike
 # e.g. `conda env create`, the resulting environment will not change as new package versions become
@@ -9,8 +9,11 @@
 # To update a single package to the latest version compatible with the version constraints in the source:
 #     conda-lock lock  --lockfile conda-lock.yml --update PACKAGE
 # To re-solve the entire environment, e.g. after changing a version constraint in the source file:
-#     conda-lock -f /home/cristobal/TB/projects/pacbio_microscale/gitlab/PacbioSnake/assembly/container/environment.yml --lockfile conda-lock.yml
+#     conda-lock -f /home/cristobal/TB/projects/pacbio_microscale/gitlab/PacbioSnake/assembly/container/environment.yml -f environment.yml --lockfile conda-lock.yml
+version: 1
 metadata:
+  content_hash:
+    linux-64: 2e06febb1f32f5d3e52edc793538b8ec57542223dda338ed8fb24ab1ce919365
   channels:
   - url: defaults
     used_env_vars: []
@@ -20,1778 +23,1513 @@ metadata:
     used_env_vars: []
   - url: r
     used_env_vars: []
-  content_hash:
-    linux-64: 926ab17aedcc8b15a4be8db176a2c48cafc2fcb2c9f778737a63eb301e4e346e
   platforms:
   - linux-64
   sources:
   - /home/cristobal/TB/projects/pacbio_microscale/gitlab/PacbioSnake/assembly/container/environment.yml
+  - environment.yml
 package:
-- category: main
+- name: _libgcc_mutex
+  version: '0.1'
+  manager: conda
+  platform: linux-64
   dependencies: {}
+  url: https://conda.anaconda.org/conda-forge/linux-64/_libgcc_mutex-0.1-conda_forge.tar.bz2
   hash:
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-  manager: conda
-  name: _libgcc_mutex
+  category: main
   optional: false
+- name: _sysroot_linux-64_curr_repodata_hack
+  version: '3'
+  manager: conda
   platform: linux-64
-  url: https://conda.anaconda.org/conda-forge/linux-64/_libgcc_mutex-0.1-conda_forge.tar.bz2
-  version: '0.1'
-- category: main
   dependencies: {}
+  url: https://repo.anaconda.com/pkgs/main/noarch/_sysroot_linux-64_curr_repodata_hack-3-haa98f57_10.tar.bz2
   hash:
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-  manager: conda
-  name: _sysroot_linux-64_curr_repodata_hack
+  category: main
   optional: false
+- name: blas
+  version: '1.0'
+  manager: conda
   platform: linux-64
-  url: https://repo.anaconda.com/pkgs/main/noarch/_sysroot_linux-64_curr_repodata_hack-3-haa98f57_10.tar.bz2
-  version: '3'
-- category: main
   dependencies: {}
+  url: https://repo.anaconda.com/pkgs/main/linux-64/blas-1.0-openblas.conda
   hash:
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     sha256: c85b5d0a336b5be0f415c71fd7fe2eca59e09f42221bfa684aafef5510ba5487
-  manager: conda
-  name: blas
+  category: main
   optional: false
-  platform: linux-64
-  url: https://repo.anaconda.com/pkgs/main/linux-64/blas-1.0-openblas.conda
-  version: '1.0'
-- category: main
-  dependencies: {}
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-    sha256: 64c7302072994df20f1a78e00c4baa7ca7c141f2b4935b79fb6a77758bbaf5bc
+- name: ca-certificates
+  version: 2023.08.22
   manager: conda
-  name: blast-legacy
-  optional: false
   platform: linux-64
-  url: https://conda.anaconda.org/bioconda/linux-64/blast-legacy-2.2.26-h9ee0642_3.tar.bz2
-  version: 2.2.26
-- category: main
   dependencies: {}
+  url: https://repo.anaconda.com/pkgs/main/linux-64/ca-certificates-2023.08.22-h06a4308_0.conda
   hash:
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-  manager: conda
-  name: ca-certificates
+  category: main
   optional: false
+- name: ld_impl_linux-64
+  version: '2.38'
+  manager: conda
   platform: linux-64
-  url: https://repo.anaconda.com/pkgs/main/linux-64/ca-certificates-2023.08.22-h06a4308_0.conda
-  version: 2023.08.22
-- category: main
   dependencies: {}
+  url: https://repo.anaconda.com/pkgs/main/linux-64/ld_impl_linux-64-2.38-h1181459_1.conda
   hash:
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-  manager: conda
-  name: ld_impl_linux-64
+  category: main
   optional: false
-  platform: linux-64
-  url: https://repo.anaconda.com/pkgs/main/linux-64/ld_impl_linux-64-2.38-h1181459_1.conda
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   manager: conda
-  name: libgfortran
-  optional: false
   platform: linux-64
-  url: https://conda.anaconda.org/conda-forge/linux-64/libgfortran-3.0.0-1.tar.bz2
-  version: 3.0.0
-- category: main
   dependencies: {}
+  url: https://repo.anaconda.com/pkgs/main/linux-64/libgfortran5-11.2.0-h1234567_1.conda
   hash:
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     sha256: 83df17eb4be4232b6616f4a713624fab63cd8c41ea9957941b85e302b8954268
-  manager: conda
-  name: libgfortran5
+  category: main
   optional: false
+- name: libstdcxx-ng
+  version: 13.2.0
+  manager: conda
   platform: linux-64
-  url: https://repo.anaconda.com/pkgs/main/linux-64/libgfortran5-11.2.0-h1234567_1.conda
-  version: 11.2.0
-- category: main
   dependencies: {}
+  url: https://conda.anaconda.org/conda-forge/linux-64/libstdcxx-ng-13.2.0-h7e041cc_2.conda
   hash:
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-  manager: conda
-  name: libstdcxx-ng
+  category: main
   optional: false
+- name: tzdata
+  version: 2023c
+  manager: conda
   platform: linux-64
-  url: https://conda.anaconda.org/conda-forge/linux-64/libstdcxx-ng-13.2.0-h7e041cc_2.conda
-  version: 13.2.0
-- category: main
   dependencies: {}
+  url: https://repo.anaconda.com/pkgs/main/noarch/tzdata-2023c-h04d1e81_0.conda
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-  manager: conda
-  name: tzdata
+  category: main
   optional: false
+- name: kernel-headers_linux-64
+  version: 3.10.0
+  manager: conda
   platform: linux-64
-  url: https://repo.anaconda.com/pkgs/main/noarch/tzdata-2023c-h04d1e81_0.conda
-  version: 2023c
-- category: main
   dependencies:
     _sysroot_linux-64_curr_repodata_hack: 3.*
+  url: https://repo.anaconda.com/pkgs/main/noarch/kernel-headers_linux-64-3.10.0-h57e8cba_10.tar.bz2
   hash:
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-  manager: conda
-  name: kernel-headers_linux-64
+  category: main
   optional: false
+- name: libgfortran-ng
+  version: 11.2.0
+  manager: conda
   platform: linux-64
-  url: https://repo.anaconda.com/pkgs/main/noarch/kernel-headers_linux-64-3.10.0-h57e8cba_10.tar.bz2
-  version: 3.10.0
-- category: main
   dependencies:
-    __glibc: '>=2.17'
     libgfortran5: 11.2.0.*
+    __glibc: '>=2.17'
+  url: https://repo.anaconda.com/pkgs/main/linux-64/libgfortran-ng-11.2.0-h00389a5_1.conda
   hash:
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-  manager: conda
-  name: libgfortran-ng
+  category: main
   optional: false
+- name: libgomp
+  version: 13.2.0
+  manager: conda
   platform: linux-64
-  url: https://repo.anaconda.com/pkgs/main/linux-64/libgfortran-ng-11.2.0-h00389a5_1.conda
-  version: 11.2.0
-- category: main
   dependencies:
-    _libgcc_mutex: 0.1 conda_forge
+    _libgcc_mutex: '0.1'
+  url: https://conda.anaconda.org/conda-forge/linux-64/libgomp-13.2.0-h807b86a_2.conda
   hash:
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     sha256: e1e82348f8296abfe344162b3b5f0ddc2f504759ebeb8b337ba99beaae583b15
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   optional: false
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+  manager: conda
   platform: linux-64
-  url: https://conda.anaconda.org/conda-forge/linux-64/libgomp-13.2.0-h807b86a_2.conda
-  version: 13.2.0
-- category: main
   dependencies:
-    _libgcc_mutex: 0.1 conda_forge
+    _libgcc_mutex: '0.1'
     libgomp: '>=7.5.0'
+  url: https://conda.anaconda.org/conda-forge/linux-64/_openmp_mutex-4.5-2_gnu.tar.bz2
   hash:
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+  manager: conda
   platform: linux-64
-  url: https://conda.anaconda.org/conda-forge/linux-64/_openmp_mutex-4.5-2_gnu.tar.bz2
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-- category: main
   dependencies:
     _sysroot_linux-64_curr_repodata_hack: 3.*
-    kernel-headers_linux-64: 3.10.0 h57e8cba_10
+    kernel-headers_linux-64: 3.10.0
+  url: https://repo.anaconda.com/pkgs/main/noarch/sysroot_linux-64-2.17-h57e8cba_10.tar.bz2
   hash:
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-- category: main
   dependencies:
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+    _libgcc_mutex: '0.1'
     _openmp_mutex: '>=4.5'
+  url: https://conda.anaconda.org/conda-forge/linux-64/libgcc-ng-13.2.0-h807b86a_2.conda
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-- category: main
   dependencies:
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-- category: main
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-- category: main
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+  url: https://repo.anaconda.com/pkgs/main/linux-64/c-ares-1.19.1-h5eee18b_0.conda
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-- category: main
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-- category: main
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   manager: conda
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   platform: linux-64
-  url: https://conda.anaconda.org/bioconda/noarch/perl-tree-dag_node-1.32-pl5321hdfd78af_0.tar.bz2
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-- category: main
   dependencies:
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+    perl: '>=5.32.1,<6.0a0'
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-- category: main
   dependencies:
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+    perl: '>=5.32.1,<6.0a0'
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     xz: '>=5.4.2,<6.0a0'
     zlib: '>=1.2.13,<1.3.0a0'
+  url: https://repo.anaconda.com/pkgs/main/linux-64/python-3.10.13-h955ad1f_0.conda
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+    libgcc-ng: '>=12'
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   platform: linux-64
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-- category: main
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+  url: https://repo.anaconda.com/pkgs/main/linux-64/certifi-2023.7.22-py310h06a4308_0.conda
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+  url: https://repo.anaconda.com/pkgs/main/noarch/charset-normalizer-2.0.4-pyhd3eb1b0_0.conda
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+    libcurl: 8.4.0
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-- category: main
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   hash:
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-- category: main
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     libxml2: '>=2.9.14,<2.10.0a0'
     zlib: '>=1.2.13,<1.3.0a0'
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   hash:
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   manager: conda
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@@ -2194,16 +1913,16 @@ package:
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     libxcb: '>=1.14,<2.0a0'
     zlib: '>=1.2.11,<1.3.0a0'
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   hash:
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     zlib: '>=1.2.13,<1.3.0a0'
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   hash:
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   manager: conda
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-- category: main
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-- category: main
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-- category: main
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     libtiff: '>=4.1.0,<5.0a0'
     libwebp-base: 1.2.4.*
+  url: https://repo.anaconda.com/pkgs/main/linux-64/libwebp-1.2.4-h11a3e52_1.conda
   hash:
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   optional: false
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-- category: main
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-- category: main
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@@ -3457,16 +3229,45 @@ package:
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     samtools: ''
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   manager: conda
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-- category: main
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-  url: https://conda.anaconda.org/bioconda/noarch/perl-xml-simple-2.25-pl5321hdfd78af_2.tar.bz2
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   hash:
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-  hash:
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-    sha256: 89668c6121a609e43fa90c86e4ce350b22c679b9369b5db113d69e4ac1a811c8
+- name: perl-xml-libxml
+  version: '2.0207'
   manager: conda
-  name: perl-http-negotiate
-  optional: false
   platform: linux-64
-  url: https://conda.anaconda.org/bioconda/noarch/perl-http-negotiate-6.01-pl5321hdfd78af_4.tar.bz2
-  version: '6.01'
-- category: main
   dependencies:
     libgcc-ng: '>=10.3.0'
     libxml2: '>=2.9.12,<2.10.0a0'
     libzlib: '>=1.2.11,<1.3.0a0'
-    perl: '>=5.32.1,<5.33.0a0 *_perl5'
+    perl: '>=5.32.1,<5.33.0a0'
     perl-alien-build: 2.48.*
     perl-alien-libxml2: 0.17.*
     perl-xml-namespacesupport: ''
     perl-xml-sax: ''
     zlib: '>=1.2.11,<1.3.0a0'
+  url: https://conda.anaconda.org/bioconda/linux-64/perl-xml-libxml-2.0207-pl5321h661654b_0.tar.bz2
   hash:
     md5: 1ce8ba66c656dbe547110201b1456797
     sha256: 089cb685d7badb14991ce85580238131fef84ac64e15a74f026c11259dd93427
-  manager: conda
-  name: perl-xml-libxml
+  category: main
   optional: false
+- name: pyqt
+  version: 5.15.7
+  manager: conda
   platform: linux-64
-  url: https://conda.anaconda.org/bioconda/linux-64/perl-xml-libxml-2.0207-pl5321h661654b_0.tar.bz2
-  version: '2.0207'
-- category: main
   dependencies:
     libgcc-ng: '>=11.2.0'
     libstdcxx-ng: '>=11.2.0'
-    pyqt5-sip: 12.11.0 py310h6a678d5_1
+    pyqt5-sip: 12.11.0
     python: '>=3.10,<3.11.0a0'
     qt-main: '>=5.15.2,<5.16.0a0'
     qt-webengine: '>=5.15.9,<5.16.0a0'
     qtwebkit: 5.*
     sip: '>=6.6.2,<6.7.0a0'
+  url: https://repo.anaconda.com/pkgs/main/linux-64/pyqt-5.15.7-py310h6a678d5_1.conda
   hash:
     md5: 2084350b18db696c9bfa61401c3c62a6
     sha256: 95ce2d4487a8aa186fcad00d0cd856898e446e865de6d5aa7e1932cc89de3806
+  category: main
+  optional: false
+- name: urllib3
+  version: 1.26.16
   manager: conda
-  name: pyqt
+  platform: linux-64
+  dependencies:
+    brotlipy: '>=0.6.0'
+    certifi: ''
+    cryptography: '>=1.3.4'
+    idna: '>=2.0.0'
+    pyopenssl: '>=0.14'
+    pysocks: '>=1.5.6,<2.0,!=1.5.7'
+    python: '>=3.10,<3.11.0a0'
+  url: https://repo.anaconda.com/pkgs/main/linux-64/urllib3-1.26.16-py310h06a4308_0.conda
+  hash:
+    md5: 697436a05c160cbc08a61e12bc4ef1ff
+    sha256: 1898febc8a84d5001bd9936db18b07de3c1c1d2dbf58f222e2d0d4a58c193ee1
+  category: main
   optional: false
+- name: matplotlib
+  version: 3.7.2
+  manager: conda
   platform: linux-64
-  url: https://repo.anaconda.com/pkgs/main/linux-64/pyqt-5.15.7-py310h6a678d5_1.conda
-  version: 5.15.7
-- category: main
   dependencies:
     matplotlib-base: '>=3.7.2,<3.7.3.0a0'
     pyqt: '>=5'
     python: '>=3.10,<3.11.0a0'
     tornado: '>=5'
+  url: https://repo.anaconda.com/pkgs/main/linux-64/matplotlib-3.7.2-py310h06a4308_0.conda
   hash:
     md5: d82ab76c17c1328f1966a198e72ee5e7
     sha256: e3b148b85eb0214595c236791ae1bf24f4d058151a079703b10316a17b434f7c
-  manager: conda
-  name: matplotlib
+  category: main
   optional: false
+- name: ncbi-vdb
+  version: 3.0.8
+  manager: conda
   platform: linux-64
-  url: https://repo.anaconda.com/pkgs/main/linux-64/matplotlib-3.7.2-py310h06a4308_0.conda
-  version: 3.7.2
-- category: main
   dependencies:
     ca-certificates: ''
     curl: ''
@@ -3766,45 +3484,32 @@ package:
     perl: ''
     perl-uri: ''
     perl-xml-libxml: ''
+  url: https://conda.anaconda.org/bioconda/linux-64/ncbi-vdb-3.0.8-hdbdd923_0.tar.bz2
   hash:
     md5: 3b58cf2b702f96d812c67466456fe251
     sha256: 2a16ded5977c91b379fcf7ec4cc7d033d5a0b66669ab438579c92f10e99ec186
-  manager: conda
-  name: ncbi-vdb
+  category: main
   optional: false
+- name: requests
+  version: 2.31.0
+  manager: conda
   platform: linux-64
-  url: https://conda.anaconda.org/bioconda/linux-64/ncbi-vdb-3.0.8-hdbdd923_0.tar.bz2
-  version: 3.0.8
-- category: main
   dependencies:
-    perl: '>=5.32.1,<6.0a0 *_perl5'
-    perl-base: ''
-    perl-digest-md5: ''
-    perl-encode: ''
-    perl-encode-locale: ''
-    perl-file-listing: ''
-    perl-html-parser: ''
-    perl-http-cookies: ''
-    perl-http-daemon: ''
-    perl-http-date: ''
-    perl-http-negotiate: ''
-    perl-lwp-mediatypes: ''
-    perl-mime-base64: ''
-    perl-net-http: '>=6.18'
-    perl-ntlm: ''
-    perl-try-tiny: ''
-    perl-uri: ''
-    perl-www-robotrules: ''
+    certifi: '>=2017.4.17'
+    charset-normalizer: '>=2,<4'
+    idna: '>=2.5,<4'
+    python: '>=3.10,<3.11.0a0'
+    urllib3: '>=1.21.1,<2'
+  url: https://repo.anaconda.com/pkgs/main/linux-64/requests-2.31.0-py310h06a4308_0.conda
   hash:
-    md5: 9493077e9e1dae0017f0d4cd9baf7de6
-    sha256: cb997a7d5ff37db0dafbcf7650645e64d23bfe0f1109c34f54e064f3bfe76a2c
-  manager: conda
-  name: perl-libwww-perl
+    md5: 81e8293939370975e4887b12336e1b89
+    sha256: 23417b09593a32fa446b36fbf5949ae6a6aa59e4b66091850f973fea92c6992b
+  category: main
   optional: false
+- name: blast
+  version: 2.14.1
+  manager: conda
   platform: linux-64
-  url: https://conda.anaconda.org/bioconda/noarch/perl-libwww-perl-6.67-pl5321hdfd78af_0.tar.bz2
-  version: '6.67'
-- category: main
   dependencies:
     bzip2: '>=1.0.8,<2.0a0'
     curl: ''
@@ -3819,141 +3524,69 @@ package:
     perl-json: ''
     perl-list-moreutils: ''
     zlib: ''
+  url: https://conda.anaconda.org/bioconda/linux-64/blast-2.14.1-pl5321h6f7f691_0.tar.bz2
   hash:
     md5: 717b2ae9b971e769e00b984e37fe8947
     sha256: a83d7e119a32a39d9d839c691d811dcea091e06dd4eac3032ab3244be606baa6
-  manager: conda
-  name: blast
-  optional: false
-  platform: linux-64
-  url: https://conda.anaconda.org/bioconda/linux-64/blast-2.14.1-pl5321h6f7f691_0.tar.bz2
-  version: 2.14.1
-- category: main
-  dependencies:
-    perl: '>=5.32.1,<6.0a0 *_perl5'
-    perl-http-message: '>=6.18'
-    perl-libwww-perl: ''
-    perl-libxml-perl: ''
-    perl-xml-parser: ''
-    perl-xml-regexp: ''
-  hash:
-    md5: 45b7ce435727456727f45b3e2121b23b
-    sha256: 5d51356aa3d2f46ff6bf060567bbaa30b4a9dcbab8d5abf9cbaa50c8a10aa369
-  manager: conda
-  name: perl-xml-dom
+  category: main
   optional: false
-  platform: linux-64
-  url: https://conda.anaconda.org/bioconda/noarch/perl-xml-dom-1.46-pl5321hdfd78af_1.tar.bz2
-  version: '1.46'
-- category: main
-  dependencies:
-    perl: '>=5.32.1,<6.0a0 *_perl5'
-    perl-xml-dom: ''
-    perl-xml-xpathengine: ''
-  hash:
-    md5: b959a7e6e307abaec3f06b0bc007809a
-    sha256: d50d8bf14f9562cefe230f2333b26475ffac6b859d72bae19afb02ca52a0245b
+- name: diamond
+  version: 2.1.8
   manager: conda
-  name: perl-xml-dom-xpath
-  optional: false
   platform: linux-64
-  url: https://conda.anaconda.org/bioconda/noarch/perl-xml-dom-xpath-0.14-pl5321hdfd78af_2.tar.bz2
-  version: '0.14'
-- category: main
   dependencies:
     blast: ''
-    clustalo: ''
-    clustalw: ''
-    libgcc-ng: '>=4.9'
-    libgfortran: '>=3.0'
-    libstdcxx-ng: '>=4.9'
-    mafft: ''
-    muscle: ''
-    poa: ''
-    viennarna: ''
+    libgcc-ng: '>=12'
+    libstdcxx-ng: '>=12'
+    libzlib: '>=1.2.13,<1.3.0a0'
+    zlib: ''
+  url: https://conda.anaconda.org/bioconda/linux-64/diamond-2.1.8-h43eeafb_0.tar.bz2
   hash:
-    md5: a0e9a4fa83c8c2cb485f248cf5ec0a34
-    sha256: 33055cffed0ad42ee41306759f9b10c8e0a80f44850b7a7b8a67c4e034ef2839
-  manager: conda
-  name: t-coffee
+    md5: 86ccdf1d01687ea915c5a805ab6aefbc
+    sha256: 341c337124b3930df384526f676956f42f866bc9669f0ea912c1fea88b5986ae
+  category: main
   optional: false
-  platform: linux-64
-  url: https://conda.anaconda.org/bioconda/linux-64/t-coffee-12.00.7fb08c2-h26a2512_0.tar.bz2
-  version: 12.00.7fb08c2
-- category: main
-  dependencies:
-    perl: '>=5.32.1,<6.0a0 *_perl5'
-    perl-bioperl-core: ''
-    perl-tree-dag_node: ''
-    perl-uri: ''
-    perl-xml-dom: ''
-    perl-xml-dom-xpath: ''
-  hash:
-    md5: 1b4b260b45e9cac33fcb45918cda428b
-    sha256: d63661b5a81ddc9c80dba2992fa9391e2ca9e4da15c201113dee83becbc6a4ef
+- name: ncbi-amrfinderplus
+  version: 3.11.26
   manager: conda
-  name: perl-bio-featureio
-  optional: false
   platform: linux-64
-  url: https://conda.anaconda.org/bioconda/noarch/perl-bio-featureio-1.6.905-pl5321hdfd78af_4.tar.bz2
-  version: 1.6.905
-- category: main
   dependencies:
-    perl: '>=5.32.1,<6.0a0 *_perl5'
-    perl-bioperl-run: ''
-    t-coffee: ''
-  hash:
-    md5: 932416c9ba6a9af43609e04ec5952574
-    sha256: 0ffaced1dbe89e5bd626e2d467822848b66e084d4b3fa6a21ba9af26a7133aaa
-  manager: conda
-  name: perl-bio-tools-run-alignment-tcoffee
+    blast: '>=2.9'
+    curl: ''
+    hmmer: '>=3.2'
+    libcurl: '>=8.4.0,<9.0a0'
+    libgcc-ng: '>=12'
+    libstdcxx-ng: '>=12'
+  url: https://conda.anaconda.org/bioconda/linux-64/ncbi-amrfinderplus-3.11.26-h283d18e_0.tar.bz2
+  hash:
+    md5: 531aa783d5e124a7168a0107a8ba6bd9
+    sha256: 7c88402f254d3ede232c9b51803d3bee06c9809d31c746e51c94ea6ecb8409bf
+  category: main
+  optional: false
+- name: bakta
+  version: 1.8.2
+  manager: conda
+  platform: linux-64
+  dependencies:
+    alive-progress: 3.0.1
+    aragorn: '>=1.2.41'
+    biopython: '>=1.78'
+    blast: '>=2.12.0'
+    circos: '>=0.69.8'
+    diamond: '>=2.0.14'
+    infernal: '>=1.1.4'
+    ncbi-amrfinderplus: '>=3.11.2'
+    piler-cr: ''
+    pyhmmer: '>=0.10.0'
+    pyrodigal: '>=2.1.0,<3.0'
+    python: '>=3.8,<3.11'
+    pyyaml: '>=6.0'
+    requests: '>=2.25.1'
+    trnascan-se: '>=2.0.11'
+    xopen: '>=1.5.0'
+  url: https://conda.anaconda.org/bioconda/noarch/bakta-1.8.2-pyhdfd78af_1.tar.bz2
+  hash:
+    md5: fcb919368132b69a0bba9157d4fa16a0
+    sha256: 344e063daf3c3cd21d289e85f7958e5cbdb726d63742076dff7401d9bbcfc07f
+  category: main
   optional: false
-  platform: linux-64
-  url: https://conda.anaconda.org/bioconda/noarch/perl-bio-tools-run-alignment-tcoffee-1.7.4-pl5321hdfd78af_5.tar.bz2
-  version: 1.7.4
-- category: main
-  dependencies:
-    perl: ''
-    perl-bio-asn1-entrezgene: ''
-    perl-bio-coordinate: ''
-    perl-bio-featureio: ''
-    perl-bio-samtools: ''
-    perl-bio-searchio-hmmer: ''
-    perl-bio-tools-phylo-paml: ''
-    perl-bio-tools-run-alignment-clustalw: ''
-    perl-bio-tools-run-alignment-tcoffee: ''
-    perl-bioperl-core: 1.7.8.*
-    perl-bioperl-run: ''
-  hash:
-    md5: a693939710e572d0f85f6058b534e319
-    sha256: 9632f59b230f0b5c9ba168ec742ba4dabc77b2cdac63ac71aaa8846f26bd4cb7
-  manager: conda
-  name: perl-bioperl
-  optional: false
-  platform: linux-64
-  url: https://conda.anaconda.org/bioconda/noarch/perl-bioperl-1.7.8-hdfd78af_1.tar.bz2
-  version: 1.7.8
-- category: main
-  dependencies:
-    aragorn: '>=1.2'
-    barrnap: '>=0.7'
-    blast: '>=2.7.1'
-    hmmer: '>=3.1b2'
-    infernal: '>=1.1.2'
-    minced: '>=0.3'
-    parallel: '>=20180522'
-    perl: '>=5.32.1,<6.0a0 *_perl5'
-    perl-bioperl: '>=1.7.2'
-    perl-xml-simple: ''
-    prodigal: '>=2.6'
-    tbl2asn-forever: '>=25.7'
-  hash:
-    md5: 6aea788d2ca74ab50d6816e7e0a75da2
-    sha256: 654e7ab399907d0153052dc2f729d4b8db5de6c819686d2dbb8a4890782595c4
-  manager: conda
-  name: prokka
-  optional: false
-  platform: linux-64
-  url: https://conda.anaconda.org/bioconda/noarch/prokka-1.14.6-pl5321hdfd78af_5.tar.bz2
-  version: 1.14.6
-version: 1
diff --git a/assembly/container/environment.yml b/assembly/container/environment.yml
old mode 100644
new mode 100755
index cbebc99..adfc0d2
--- a/assembly/container/environment.yml
+++ b/assembly/container/environment.yml
@@ -9,7 +9,7 @@ dependencies:
   - samtools
   - minimap2
   - circlator
-  - prokka
+  - bakta
   - numpy
   - scipy
   - matplotlib
diff --git a/assembly/resources/H37Rv.gbf b/assembly/resources/H37Rv.gbf
old mode 100644
new mode 100755
diff --git a/assembly/workflow/Snakefile b/assembly/workflow/Snakefile
index b18e49c..aa6153d 100755
--- a/assembly/workflow/Snakefile
+++ b/assembly/workflow/Snakefile
@@ -13,22 +13,11 @@ include: "rules/annotate.smk"
 
 include: "rules/summarize.smk"
 
-if config["mapreads"] == "yes":
-
-    include: "rules/mapreads.smk"
-
-    rule all:
-        input:
-            "results/read_summaries.tsv",
-            "results/assembly_summaries.tsv", 
-            expand("results/{sample}/prokka/{sample}.gff", sample = samples.keys()),
-            expand("results/{sample}/remapping/shortreads.bam", sample = samples.keys()),
-            expand("results/{sample}/remapping/longreads.bam", sample = samples.keys())
-
-else:
-    rule all:
-        input:
-            "results/read_summaries.tsv",
-            "results/assembly_summaries.tsv", 
-            expand("results/{sample}/prokka/{sample}.gff", sample = samples.keys())
-
+include: "rules/mapreads.smk"
+
+rule all:
+    input:
+        config["outdir"] + "/read_summaries.tsv",
+        config["outdir"] + "/assembly_summaries.tsv", 
+        expand(config["outdir"] + "/{sample}/{sample}.gff", sample = samples.keys()),
+        expand(config["outdir"] + "/{sample}/remapping/longreads.bam", sample = samples.keys())
diff --git a/assembly/workflow/rules/annotate.smk b/assembly/workflow/rules/annotate.smk
old mode 100644
new mode 100755
index 6a54e45..b8a55bf
--- a/assembly/workflow/rules/annotate.smk
+++ b/assembly/workflow/rules/annotate.smk
@@ -1,27 +1,26 @@
-rule prokka:
-    input: "results/{sample}/assembly.circularized.renamed.fasta"
-    output: "results/{sample}/prokka/{sample}.gff"
 
-    params:
-        refgbf = config["ref"]["gbf"],
-        asm = "{sample}",
-        outdir = "results/{sample}/prokka"
-    threads: config["threads"]
-    envmodules: "prokka/1.14.5-gompi-2021a"
-    shell:
-        """
-        prokka {input} \
-          --force \
-          --kingdom Bacteria \
-          --genus Mycobacterium \
-          --species tuberculosis \
-          --strain {params.asm} \
-          --addgenes \
-          --proteins {params.refgbf} \
-          --prefix {params.asm} \
-          --locustag {params.asm} \
-          --cpus {threads} \
-          --outdir {params.outdir}
+rule bakta:
+  input: config["outdir"] + "/{sample}/assembly.circularized.renamed.fasta"
+  output: config["outdir"] + "/{sample}/{sample}.gff"
+  params:
+    bakta_db = config["bakta_db"],
+    refgbf = config["ref"]["gbf"],
+    asm = "{sample}",
+    outdir = config["outdir"] + "/{sample}/",
+    threads = config["threads_per_job"]
 
-        """
+  shell:
+    """
+    bakta {input} \
+    --db {params.bakta_db} \
+    --prefix {params.asm} \
+    --genus Mycobacterium \
+    --species tuberculosis \
+    --strain {params.sample} \
+    --locus-tag {params.sample} \
+    --complete --compatible \
+    --proteins {params.refgbf} \
+    --keep-contig-headers \
+    --threads  {params.threads}
 
+    """
diff --git a/assembly/workflow/rules/assemble.smk b/assembly/workflow/rules/assemble.smk
old mode 100644
new mode 100755
index cec994b..90d09ff
--- a/assembly/workflow/rules/assemble.smk
+++ b/assembly/workflow/rules/assemble.smk
@@ -1,11 +1,13 @@
 
 rule flye:
   input: lambda wildcards: samples[wildcards.sample].longread_fastq
-  output: "results/{sample}/assembly.fasta", "results/{sample}/assembly_info.txt"
-  threads: config["threads"]
+  output: 
+    config["outdir"] + "/{sample}/flye/assembly.fasta", 
+    config["outdir"] + "/{sample}/flye/assembly_info.txt"
+  threads: config["threads_per_job"]
   params:
     genome_size = config["ref"]["genome_size"],
-    outdir = "results/{sample}"
+    outdir = config["outdir"] + "/{sample}/flye"
 
   shell:
     """
@@ -15,4 +17,3 @@ rule flye:
       --threads {threads} \
       --out-dir {params.outdir}
     """
-
diff --git a/assembly/workflow/rules/circularize.smk b/assembly/workflow/rules/circularize.smk
old mode 100644
new mode 100755
index cce5cb3..befa762
--- a/assembly/workflow/rules/circularize.smk
+++ b/assembly/workflow/rules/circularize.smk
@@ -1,11 +1,11 @@
 
 rule circlator_mapreads:
     input: 
-        assembly = 'results/{sample}/assembly.fasta',
+        assembly = config["outdir"] + "/{sample}/assembly.fasta",
         reads = lambda wildcards: expand(samples[wildcards.sample].longread_fastq)
-    output: "results/{sample}/circlator/01.mapreads.bam"
+    output: config["outdir"] + "/{sample}/circlator/01.mapreads.bam"
     params:
-        threads = config["threads"]
+        threads = config["threads_per_job"]
 
     shell:
         """
@@ -14,10 +14,10 @@ rule circlator_mapreads:
         """
 
 rule circlator_bam2reads:
-    input: "results/{sample}/circlator/01.mapreads.bam"
-    output: "results/{sample}/circlator/02.bam2reads.fasta"
+    input: config["outdir"] + "/{sample}/circlator/01.mapreads.bam"
+    output: config["outdir"] +"/{sample}/circlator/02.bam2reads.fasta"
     params:
-        output_pref = "results/{sample}/circlator/02.bam2reads"
+        output_pref = config["outdir"]+ "/{sample}/circlator/02.bam2reads"
     shell:
         """
         circlator bam2reads {input} {params.output_pref} --discard_unmapped
@@ -25,10 +25,10 @@ rule circlator_bam2reads:
         """
 
 rule circlator_localassembly:
-    input: "results/{sample}/circlator/02.bam2reads.fasta"
-    output: "results/{sample}/circlator/03.assemble/assembly.fasta"
+    input: config["outdir"] + "/{sample}/circlator/02.bam2reads.fasta"
+    output: config["outdir"] + "/{sample}/circlator/03.assemble/assembly.fasta"
     params:
-        outdir = "results/{sample}/circlator/03.assemble",
+        outdir = config["outdir"] + "/{sample}/circlator/03.assemble",
         threads = config["threads"]
     shell:
         """
@@ -38,12 +38,12 @@ rule circlator_localassembly:
 
 rule circlator_merge:
     input: 
-        assembly = 'results/{sample}/assembly.fasta',
-        localassembly = "results/{sample}/circlator/03.assemble/assembly.fasta"
-    output: "results/{sample}/circlator/04.merge.fasta"
+        assembly = config["outdir"]  + "/{sample}/assembly.fasta",
+        localassembly = config["outdir"] + "/{sample}/circlator/03.assemble/assembly.fasta"
+    output: config["outdir"] + "/{sample}/circlator/04.merge.fasta"
     params:
-        threads = config["threads"],
-        output_pref = "results/{sample}/circlator/04.merge"
+        threads = config["threads_per_job"],
+        output_pref = config["outdir"] + "/{sample}/circlator/04.merge"
     shell:
         """
         circlator merge {input.assembly} {input.localassembly} {params.output_pref} --threads {params.threads}
@@ -51,10 +51,10 @@ rule circlator_merge:
         """
 
 rule circlator_clean:
-    input: "results/{sample}/circlator/04.merge.fasta"
-    output: "results/{sample}/circlator/05.clean.fasta"
+    input: config["outdir"] + "/{sample}/circlator/04.merge.fasta"
+    output: config["outdir"] + "/{sample}/circlator/05.clean.fasta"
     params:
-        output_pref = "results/{sample}/circlator/05.clean"
+        output_pref = config["outdir"] + "/{sample}/circlator/05.clean"
     shell:
         """
         circlator clean {input} {params.output_pref}
@@ -62,10 +62,10 @@ rule circlator_clean:
         """
 
 rule circlator_fixstart:
-    input: "results/{sample}/circlator/05.clean.fasta"
-    output: "results/{sample}/circlator/06.fixstart.fasta"
+    input: config["outdir"] + "/{sample}/circlator/05.clean.fasta"
+    output: config["outdir"] + "/{sample}/circlator/06.fixstart.fasta"
     params:
-        output_pref = "results/{sample}/circlator/06.fixstart"
+        output_pref = config["outdir"] + "/{sample}/circlator/06.fixstart"
     shell:
         """
         circlator fixstart {input} {params.output_pref}
@@ -74,12 +74,12 @@ rule circlator_fixstart:
         
 rule rename:
     input: 
-        assembly = "results/{sample}/circlator/06.fixstart.fasta"
+        assembly = config["outdir"] + "/{sample}/circlator/06.fixstart.fasta"
     params:
         prefix = "{sample}",
         keep_intermediate = config["keep_intermediate"]
 
-    output: "results/{sample}/assembly.circularized.renamed.fasta"
+    output: config["outdir"]  + "/{sample}/assembly.circularized.renamed.fasta"
     
     run:
 
diff --git a/assembly/workflow/rules/cleanup.smk b/assembly/workflow/rules/cleanup.smk
deleted file mode 100644
index d0d3b2a..0000000
--- a/assembly/workflow/rules/cleanup.smk
+++ /dev/null
@@ -1,7 +0,0 @@
-        # Remove circlator and pilon intermediate results, which take up a lot of space
-        if [ {params.keep_intermediate} == "No" ]; then
-
-            rm results/{params.prefix}/noduplicates.fastq.gz
-            rm -r results/{params.prefix}/pilon
-            rm -r results/{params.prefix}/circlator
-        fi
\ No newline at end of file
diff --git a/assembly/workflow/rules/common.smk b/assembly/workflow/rules/common.smk
old mode 100644
new mode 100755
diff --git a/assembly/workflow/rules/mapreads.smk b/assembly/workflow/rules/mapreads.smk
old mode 100644
new mode 100755
diff --git a/assembly/workflow/rules/readQC.smk b/assembly/workflow/rules/readQC.smk
old mode 100644
new mode 100755
index 2c5b50b..da08f9a
--- a/assembly/workflow/rules/readQC.smk
+++ b/assembly/workflow/rules/readQC.smk
@@ -1,9 +1,9 @@
 rule longQC:
     input: lambda wildcards: samples[wildcards.sample].longread_fastq
-    output: "results/{sample}/longqc/QC_vals_longQC_sampleqc.json"
+    output: config["outdir"] + "/{sample}/longqc/QC_vals_longQC_sampleqc.json"
     params:
-        threads = config["threads"],
-        outfolder = "results/{sample}/longqc/"
+        threads = config["threads_per_job"],
+        outfolder = config["outdir"] + "/{sample}/longqc/"
 
     shell:
         """
diff --git a/assembly/workflow/rules/summarize.smk b/assembly/workflow/rules/summarize.smk
old mode 100644
new mode 100755
index 5a3cb7d..c64e64a
--- a/assembly/workflow/rules/summarize.smk
+++ b/assembly/workflow/rules/summarize.smk
@@ -1,6 +1,7 @@
+
 rule read_summary:
-    input: expand("results/{sample}/longqc/QC_vals_longQC_sampleqc.json", sample = samples.keys())
-    output: "results/read_summaries.tsv"
+    input: expand("{outdir}/{sample}/longqc/QC_vals_longQC_sampleqc.json", outdir = config["outdir"], sample = samples.keys())
+    output: config["outdir"]  + "/read_summaries.tsv"
     run:
         import json
 
@@ -51,14 +52,16 @@ rule read_summary:
 
 
 rule assembly_summaries:
-  input: expand("results/{sample}/assembly_info.txt", sample = samples.keys())
-  output: "results/assembly_summaries.tsv"
+  input: expand("{outdir}/{sample}/assembly_info.txt", outdir = config["outdir"], sample = samples.keys())
+  output: 
+    summaries = config["outdir"] + "/assembly_summaries.tsv",
+    single_contig_assemblies = config["outdir"] + "/single_contig_samples.txt"
   run:
 
     header = ""
-    outfile = open(output[0], "w")
+    outfile = open(output.summaries, "w")
 
-    outfile_single_contigs = open("results/single_contig_samples.txt", "w")
+    outfile_single_contigs = open(output.single_contig_assemblies, "w")
 
     for FILE in input:
 
diff --git a/fig.png b/fig.png
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diff --git a/variantcalling/README.md b/variantcalling/README.md
old mode 100644
new mode 100755
index ce3013a..5d5c070
--- a/variantcalling/README.md
+++ b/variantcalling/README.md
@@ -1,5 +1,13 @@
 # Variant calling workflow
 
+
+
+
+## container
+```
+singularity pull docker://ghcr.io/pangenome/pggb:latest
+```
+
 ## assemblies.txt
 
 
diff --git a/variantcalling/config/biopython.yaml b/variantcalling/config/biopython.yaml
old mode 100644
new mode 100755
diff --git a/variantcalling/config/config.yaml b/variantcalling/config/config.yaml
old mode 100644
new mode 100755
diff --git a/variantcalling/config/samples.txt b/variantcalling/config/samples.txt
old mode 100644
new mode 100755
diff --git a/variantcalling/workflow/Snakefile b/variantcalling/workflow/Snakefile
old mode 100644
new mode 100755
diff --git a/variantcalling/workflow/scripts/combine_assemblies.py b/variantcalling/workflow/scripts/combine_assemblies.py
old mode 100644
new mode 100755
-- 
GitLab