Execute batches of jobs with nextflow

# py_nf library

Python library to run batches of jobs using Nextflow.

If you write computational workflows in Python and need Nextflow only as an abstraction layer to execute batches of jobs, most likely py_nf is what you are looking for.

Py_nf is a wrapper around nextflow: you provide a job list and batch parameters, then py_nf creates and executes a temporary Nextflow pipeline.

## Installation

### Nextflow

First of all install Nextflow and make sure you can call it. Please see nextflow.io for details.

Most likely one of these commands will help:

curl -fsSL https://get.nextflow.io | bash
# OR
conda install -c bioconda nextflow


Alternatively, you can use utils.install_nf_if_not_installed function:

from py_nf.utils import install_nf_if_not_installed
# nf_executable -> absolute path to Nextflow executable
nf_executable = install_nf_if_not_installed()


#### Nextflow install troubleshooting

If you work on MacOS and nextflow, being installed with conda, crashes with the following message:

The operation couldn’t be completed. Unable to locate a Java Runtime.
Please visit http://www.java.com for information on installing Java.

/Users/XXX/opt/anaconda3/bin/nextflow: line 284: /bin/java: No such file or directory
NOTE: Nextflow is trying to use the Java VM defined by the following environment variables:
JAVA_CMD: /bin/java
NXF_OPTS:


Please follow the recipe here. Nextflow has a pretty sophisticated procedure to identify Java runtime. Commenting a couple of lines in this procedure may help.

### Py_nf library

To install py_nf just do:

pip3 install py_nf


## Usage

Basic usage scenario looks like this:

# import py_nf library:
from py_nf.py_nf import Nextflow

# initiate nextflow handler
# here you can define parameters such as executor, amount of memory per job
# and so on, see Nextflow class parameters section for details
nf = Nextflow(executor="local", project_name="project", cpus=4)

# then generate a joblist
# this must be a list (or other iterable such as tuple or even a generator) of strings
# where each string is a command
joblist = ["script.py in/1.txt out/1.txt",
"script.py in/2.txt out/2.txt"
"script.py in/3.txt out/3.txt"
"script.py in/4.txt out/4.txt"
"script.py in/5.txt out/5.txt"]

# then execute this joblist using Nextflow
status = nf.execute(joblist)

# look at return status, there are 2 cases: either 0 or something else
if status == 0:
# 0 means that Nextflow pipeline was executed without errors
pass
else:
# py_nf doesn't terminate the program in this case to let user
# to do some cleanup, for example
# what exactly happened
# do_some_cleanup()
exit(1)


Important:

You can use utils.paths_to_abspaths_in_joblist function:

from py_nf.utils import paths_to_abspaths_in_joblist

joblist = ["script.py in/1.txt out/1.txt -p",
"script.py in/2.txt out/2.txt -p"
"script.py in/3.txt out/3.txt -p"
"script.py in/4.txt out/4.txt -p"
"script.py in/5.txt out/5.txt -p"]

abs_path_joblist = paths_to_abspaths_in_joblist(joblist)


This function will search for file or directory paths in your batch and then replace them with absolute paths.

For example, this command:

script.py in/1.txt out/1.txt -p


Will be replaced with something like this:

/home/user/proj/script.py /home/user/proj/in/1.txt /home/user/proj/out/1.txt -p


### Nextflow class parameters

You can initiate Nextflow() class with the parameters listed here. Most of these options reproduce Nextflow process parameters, you can read about them in the documentation.

1. nextflow_executable, "nextflow" is default. Define the path to nextflow executable you like to use: nf = Nextflow(nextflow_executable="/home/user/nf_v20/nextflow"). Make sure you have the nextflow executable in a directory accesable
2. executor, "local" is default. Please read more about Nextflow executor in the corresponding section. To use "slurm" executor do the following: nf = Nextflow(executor="slurm")
3. error_strategy, "retry" is default. You can define errorStrategy nextflow parameter. Please look for available errorStrategy options here. Usage example: nf = Nextflow(error_strategy="ignore")
4. max_retries, default 3. Controls Nextflow maxRetries parameter. nf = Nextflow(max_retries=5).
5. queue, default "batch". Controls Nextflow process queue parameter. To set "long" queue do: nf = Nextflow(queue="long"). A list of available queues depends on your scheduler.
6. memory, default "10". Amount of memory each process is allowed to use. Please find here how to format the memory amount. To set "memory" parameter to 100 do the following: nf = Nextflow(memory="100", memory_units="GB").
7. memory_units, default "GB" The parameter controls memory parameter units. For example, with --memory 3500 and --time_units MB the process will be limited to 3500 megabytes. The full list of available memory units is available at here
8. time, default "1". This parameter controls how long a process is allowed to run. Please read formatting rules here. To set the time limit to 1 day: nf = Nextflow(time="1d").
9. time_units, default "h" This parametes allows to specify the time value units. For example, with --time 11 and --time_units m the process will be limited to 11 minutes. The full list of available time units is available at here
10. cpus, default 1. Controls the number of CPUs required by each job. A usage example: nf = Nextflow(cpus=8).
11. queue_size, default 100. Controls nextflow process "queue_size" parameter. The number of tasks the executor will handle in a parallel manner.
12. remove_logs, default False. If set to True and Nextflow executes jobs successfully, all intermediate and log files will be removed. This might be important because Nextflow produces a whole bunch of files which might be not welcome at some file systems. To set this parameter do the following: nf = Nextflow(remove_logs=True).
13. force_remove_logs, default False. The only difference with "remove_logs" parameter is that Nextflow logs and intermediate files will be removed in any case. nf = Nextflow(force_remove_logs=True).
14. wd, cwd is default (directory you call the script from). This is the directory where the library creates the project directory. Then the library saves nextflow script, configuration and all intermediate files to the created project directory. Usage example: nf = Nextflow(wd="/tmp/project/"). Might be useful if the filesystem where you run your pipeline doesn't support file locks and you have to run the nextflow pipeline outside the filesystem. Please see Troubleshooting section case 1 for details.
15. project_name, default: "nextflow_project_at_{timestamp}". Basically a project directory name where the library keeps all nextflow-related data and files. nf = Nextflow(project_name="test_project"). If not set, the library will automatically generate the project name using timestamp.
16. no_nf_check, default False. Normally the library checks whether there is an accessible nextflow executable and raises an error if that's not the case. If you set it to True: nf = Nextflow(no_nf_check=True) then library will not check for that on the stage of Nextflow class initiation.
17. switch_to_local, default False. Normally the library checks, whether the executor which the user set is accessible. For instance, if user set the "executor" parameter to "slurm", but there is not "sbatch" executable accessible, then program raises an error. However, if you set switch_to_local parameter: nf = Nextflow(switch_to_local=True), the library will just replace "slurm" executor to "local".
18. retry_increase_mem, default False In case of job failure, retry with x2 memory.
19. retry_increase_time, default False In case of job failure, retry with x2 time.
20. executor_queuesize, default 100 Controls executor.queueSize parameter
21. cluster_options, default None Controls nextflow clusterOptions parameter. A string to extend scheduler call. Please see: https://www.nextflow.io/docs/latest/process.html#process-clusteroptions clusterOptions parameter Option example: "-S /bin/bash -l mem_free=20G -q all.q@compute-0-\${key}"

### execute function parameters

Input: list/tuple or other iterable of strings. Each string is a separate shell script command, such as:

python3 script.py in_dir/file_1.txt out_dir/file_1.txt --some_option 1 --other_option 2


Output: 0 or 1

• If 0: nextflow pipeline executed successfully.
• Otherwise, if 1: nextflow pipeline crashed. Please have a look at logs.

Please note that if pipeline crashed, py_nf does not raise an error! User should decide what to do in this case, for instance do some cleanup before or so.

The proper usage would be:

status = nf.execute(job_list)
if status == 1:
# pipeline failed, need to do some cleanup
do_some_cleanup()
sys.exit(1)


#### config_file option

If you already have a robust configuration file then you can use it with py_nf library. To do so:

status = nf.execute(job_list, config_file="/path/to/your/config/file")
if status == 1:
# pipeline failed, need to do some cleanup
do_some_cleanup()
sys.exit(1)


## Troubleshooting

Case 1, you see an error message like this:

Can't open cache DB: /lustre/projects/project-xxx/.nextflow/cache/a80d212d-5a68-42b0-a8a5-d92665bdc492/db

Nextflow needs to be executed in a shared file system that supports file locks.
Alternatively you can run it in a local directory and specify the shared work
directory by using by -w command line option.


That means your filesystem doesn't file locks: maybe it's lustre and your system administrator disabled the locks. The simplest way to override this is to pick some directory outside lustre filesystem and call nextflow from there. You can use "wd" parameter to do so:

from py_nf.py_nf import Nextflow

some_dir = "/home/user/nextflow_stuff"
nf = Nextflow(wd=some_dir)


## Project details

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