Merge pull request #584 from Ecogenomics/staging

Merge Staging for release of 2.4.0

Dockerfile

@@ -1,5 +1,6 @@
 # How to build and deploy the Docker image:
 # docker build --build-arg VER=1.2.3 --no-cache -t ecogenomic/gtdbtk:latest -t ecogenomic/gtdbtk:1.2.3 .
+# docker run -v /host/gtdbtk_io:/data -v /host/release_data:/refdata ecogenomic/gtdbtk classify_wf --genome_dir /data/genomes --out_dir /data/output
 # docker push ecogenomic/gtdbtk:latest && sudo docker push ecogenomic/gtdbtk:1.2.3
 
 FROM python:3.8-slim-bullseye
@@ -15,14 +16,19 @@ RUN apt-get update -y -m && \
         libgomp1 \
         libgsl25 \
         libgslcblas0 \
+        build-essential \
+        curl \
         hmmer=3.* \
         mash=2.2.* \
         prodigal=1:2.6.* \
         fasttree=2.1.* \
         unzip && \
     apt-get clean && \
     rm -rf /var/lib/apt/lists/* && \
-    ln -s /usr/bin/fasttreeMP /usr/bin/FastTreeMP
+    ln -s /usr/bin/fasttreeMP /usr/bin/FastTreeMP && \
+    curl https://sh.rustup.rs -sSf | sh -s -- -y
+
+ENV PATH="/root/.cargo/bin:${PATH}"
 
 # ---------------------------------------------------------------------------- #
 # ----------------------------- INSTALL PPLACER ------------------------------ #
@@ -34,11 +40,15 @@ RUN wget https://github.com/matsen/pplacer/releases/download/v1.1.alpha19/pplace
     rm -rf pplacer-Linux-v1.1.alpha19
 
 # ---------------------------------------------------------------------------- #
-# ----------------------------- INSTALL FASTANI ------------------------------ #
+# ------------------------------ INSTALL SKANI ------------------------------- #
 # ---------------------------------------------------------------------------- #
-RUN wget https://github.com/ParBLiSS/FastANI/releases/download/v1.32/fastANI-Linux64-v1.32.zip -q && \
-    unzip fastANI-Linux64-v1.32.zip -d /usr/bin && \
-    rm fastANI-Linux64-v1.32.zip
+
+RUN wget https://github.com/bluenote-1577/skani/archive/refs/tags/v0.2.1.tar.gz
+RUN tar -xvf v0.2.1.tar.gz
+RUN cd skani-0.2.1 && cargo install --path . --root /usr
+RUN chmod +x /usr/bin/skani
+RUN cd ../
+RUN rm -rf v0.2.1.tar.gz skani-0.2.1
 
 # ---------------------------------------------------------------------------- #
 # --------------------- SET GTDB-TK MOUNTED DIRECTORIES ---------------------- #
@@ -51,7 +61,7 @@ ENV GTDBTK_DATA_PATH="/refdata/"
 # --------------------------- INSTALL PIP PACKAGES --------------------------- #
 # ---------------------------------------------------------------------------- #
 RUN python -m pip install --upgrade pip && \
-    python -m pip install gtdbtk==${VER}
+    python -m pip install gtdbtk==${VER} \
 
 # ---------------------------------------------------------------------------- #
 # ---------------------------- SET THE ENTRYPOINT ---------------------------- #

README.md

@@ -37,8 +37,8 @@ Documentation for GTDB-Tk can be found [here](https://ecogenomics.github.io/GTDB
 
 ## ✨ New Features
 
-GTDB-Tk v2.3.0+ includes the following new features:
-- New functionality ``convert_to_species`` function to convert GTDB genome IDs to GTDB species names
+GTDB-Tk v2.4.0+ includes the following new features:
+- `FastANI` has been replaced by `skani` as the primary tool for computing Average Nucleotide Identity (ANI).Users may notice slight variations in the results compared to those obtained using `FastANI`.
 
 
 ## 📈 Performance
@@ -63,6 +63,7 @@ We strongly encourage you to cite the following 3rd party dependencies:
 
 * Matsen FA, et al. 2010. [pplacer: linear time maximum-likelihood and Bayesian phylogenetic placement of sequences onto a fixed reference tree](https://www.ncbi.nlm.nih.gov/pubmed/21034504). <i>BMC Bioinformatics</i>, 11:538.
 * Jain C, et al. 2019. [High-throughput ANI Analysis of 90K Prokaryotic Genomes Reveals Clear Species Boundaries](https://www.nature.com/articles/s41467-018-07641-9). <i>Nat. Communications</i>, doi: 10.1038/s41467-018-07641-9.
+* Shaw J. and Yu Y.W. 2023. [Fast and robust metagenomic sequence comparison through sparse chaining with skani](https://www.nature.com/articles/s41592-023-02018-3). <i>Nature Methods</i>, 20, pages1661–1665 (2023).
 * Hyatt D, et al. 2010. [Prodigal: prokaryotic gene recognition and translation initiation site identification](https://www.ncbi.nlm.nih.gov/pubmed/20211023). <i>BMC Bioinformatics</i>, 11:119. doi: 10.1186/1471-2105-11-119.
 * Price MN, et al. 2010. [FastTree 2 - Approximately Maximum-Likelihood Trees for Large Alignments](https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2835736/). <i>PLoS One</i>, 5, e9490.
 * Eddy SR. 2011. [Accelerated profile HMM searches](https://www.ncbi.nlm.nih.gov/pubmed/22039361). <i>PLOS Comp. Biol.</i>, 7:e1002195.

docs/src/announcements.rst

@@ -1,6 +1,17 @@
 Announcements
 =============
 
+GTDB-Tk 2.4.0 available
+-----------------------
+
+*April 24, 2024*
+
+* GTDB-Tk version ``2.4.0`` is now available.
+* This version of GTDB-Tk requires a new version of the GTDB-Tk reference package (Release 220).
+  `gtdbtk_r220_data.tar.gz <https://data.gtdb.ecogenomic.org/releases/release220/220.0/auxillary_files/gtdbtk_package/>`_.
+
+
+
 GTDB-Tk 2.3.0 available
 -----------------------
 

docs/src/changelog.rst

@@ -2,6 +2,36 @@
 Change log
 ==========
 
+
+2.4.0
+-----
+
+Bug Fixes:
+
+* (`#576 <https://github.com/Ecogenomics/GTDBTk/issues/576>`_) When all genomes fail the prodigal step in the classify_wf, The
+bac120 summary file is still produced with the all failed genomes listed as 'Unclassified'
+* (`#573 <https://github.com/Ecogenomics/GTDBTk/issues/573>`_) When running the 3 classify steps independently, a genome can be filtered out in the align
+step but still be classified in the identify step. To avoid duplication of row, the genome is classified with a warning.
+* (`#540 <https://github.com/Ecogenomics/GTDBTk/issues/540>`_) Empty files are skipped during the sketch step of Mash,
+they are then catch in the prodigal step and are returned as 'Unclassified'
+* (`#549 <https://github.com/Ecogenomics/GTDBTk/issues/549>`_) : `--force` has been modified to deal with #540. Prodigal
+wasn't returning the empty files as failed genomes, it was only skipping them. These genomes are now returned in the summary file and flagged as Unclassified.
+
+Major Changes:
+
+* FastANI has been replaced by skani as the primary tool for computing Average Nucleotide Identity (ANI).Users may notice slight variations in the results compared to those obtained using FastANI.
+* In the generated `summary.tsv` files, several columns have been renamed for clarity and consistency. The following columns have been affected:
+
+    - "`fastani_reference`" column has been renamed to "`closest_genome_reference`".
+    - "`fastani_reference_radius`" column has been renamed to "`closest_genome_reference_radius`".
+    - "`fastani_taxonomy`" column has been renamed to "`closest_genome_taxonomy`".
+    - "`fastani_ani`" column has been renamed to "`closest_genome_ani`".
+    - "`fastani_af`" column has been renamed to "`closest_genome_af`".
+
+ These changes have been implemented to improve the readability and understanding of the data within the `summary.tsv` files. Users should update their scripts or processes accordingly to reflect these renamed column headers.
+
+
+
 2.3.2
 -----
 

docs/src/commands/ani_rep.rst

@@ -49,20 +49,21 @@ Output
 
 .. code-block:: text
 
-    [2020-04-13 10:51:58] INFO: GTDB-Tk v1.1.0
-    [2020-04-13 10:51:58] INFO: gtdbtk ani_rep --genome_dir genomes/ --out_dir ani_rep/ --cpus 70
-    [2020-04-13 10:51:58] INFO: Using GTDB-Tk reference data version r89: /release89
-    [2020-04-13 10:51:59] INFO: Using Mash version 2.2.2
-    [2020-04-13 10:51:59] INFO: Creating Mash sketch file: ani_rep/intermediate_results/mash/gtdbtk.user_query_sketch.msh
-    ==> Sketching 3 of 3 (100.0%) genomes
-    [2020-04-13 10:51:59] INFO: Creating Mash sketch file: ani_rep/intermediate_results/mash/gtdbtk.gtdb_ref_sketch.msh
-    ==> Sketching 24706 of 24706 (100.0%) genomes
-    [2020-04-13 10:53:13] INFO: Calculating Mash distances.
-    [2020-04-13 10:53:14] INFO: Calculating ANI with FastANI.
-    ==> Processing 874 of 874 (100.0%) comparisons.
-    [2020-04-13 10:53:23] INFO: Summary of results saved to: ani_rep/gtdbtk.ani_summary.tsv
-    [2020-04-13 10:53:23] INFO: Closest representative hits saved to: ani_rep/gtdbtk.ani_closest.tsv
-    [2020-04-13 10:53:23] INFO: Done.
+    [2024-03-27 16:43:25] INFO: GTDB-Tk v2.3.2
+    [2024-03-27 16:43:25] INFO: gtdbtk ani_rep --batchfile genomes/500_batchfile.tsv --out_dir user_vs_reps --cpus 90
+    [2024-03-27 16:43:25] INFO: Using GTDB-Tk reference data version r214: /srv/db/gtdbtk/official/release214_skani/release214
+    [2024-03-27 16:43:25] INFO: Loading reference genomes.
+    [2024-03-27 16:43:25] INFO: Using Mash version 2.2.2
+    [2024-03-27 16:43:25] INFO: Creating Mash sketch file: user_vs_reps/intermediate_results/mash/gtdbtk.user_query_sketch.msh
+    [2024-03-27 16:43:27] INFO: Completed 500 genomes in 1.42 seconds (351.61 genomes/second).
+    [2024-03-27 16:43:27] INFO: Creating Mash sketch file: user_vs_reps/intermediate_results/mash/gtdbtk.gtdb_ref_sketch.msh
+    [2024-03-27 16:46:55] INFO: Completed 85,205 genomes in 3.47 minutes (24,519.48 genomes/minute).
+    [2024-03-27 16:46:55] INFO: Calculating Mash distances.
+    [2024-03-27 16:47:37] INFO: Calculating ANI with skani v0.2.1.
+    [2024-03-27 16:47:45] INFO: Completed 4,383 comparisons in 7.68 seconds (570.58 comparisons/second).
+    [2024-03-27 16:47:46] INFO: Summary of results saved to: user_vs_reps/gtdbtk.ani_summary.tsv
+    [2024-03-27 16:47:46] INFO: Closest representative hits saved to: user_vs_reps/gtdbtk.ani_closest.tsv
+    [2024-03-27 16:47:46] INFO: Done.
 
 
 

docs/src/commands/check_install.rst

@@ -42,7 +42,7 @@ Output
     [2020-11-04 09:35:16] INFO: Checking that all third-party software are on the system path:
     [2020-11-04 09:35:16] INFO:          |-- FastTree         OK
     [2020-11-04 09:35:16] INFO:          |-- FastTreeMP       OK
-    [2020-11-04 09:35:16] INFO:          |-- fastANI          OK
+    [2020-11-04 09:35:16] INFO:          |-- skani            OK
     [2020-11-04 09:35:16] INFO:          |-- guppy            OK
     [2020-11-04 09:35:16] INFO:          |-- hmmalign         OK
     [2020-11-04 09:35:16] INFO:          |-- hmmsearch        OK
@@ -57,6 +57,6 @@ Output
     [2020-11-04 09:35:20] INFO:          |-- msa              OK
     [2020-11-04 09:35:20] INFO:          |-- metadata         OK
     [2020-11-04 09:35:20] INFO:          |-- taxonomy         OK
-    [2020-11-04 09:47:36] INFO:          |-- fastani          OK
+    [2020-11-04 09:47:36] INFO:          |-- skani            OK
     [2020-11-04 09:47:36] INFO:          |-- mrca_red         OK
     [2020-11-04 09:47:36] INFO: Done.