240 lines
7.4 KiB
Python
240 lines
7.4 KiB
Python
#!/usr/bin/python
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# author J.Beale
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"""
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# aim
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to process a batch of data very fast by splitting it into a number of chunks and submitting
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these jobs separately to the cluster
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# usage
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python crystfel_split.py -l <path-to-list-file>
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-k <chunk-size>
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-g <path-to-geom-file>
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-c <path-to-cell-file>
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-n <name-of-job>
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# crystfel parameter may need some editing in the function - write_crystfel_run
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# output
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a series of stream files from crystfel in the current working directory
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"""
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# modules
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import pandas as pd
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import subprocess
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import os, errno
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import time
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import argparse
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from tqdm import tqdm
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import regex as re
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def h5_split( lst, chunk_size ):
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# read h5.lst - note - removes // from image column
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# scrub file name
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lst_name = os.path.basename( lst )
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cols = [ "h5", "image" ]
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df = pd.read_csv( lst, sep="\s//", engine="python", names=cols )
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# re-add // to image columm and drop other columns
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df[ "h5_path" ] = df.h5 + " //" + df.image.astype( str )
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df = df[ [ "h5_path" ] ]
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# split df into a lst
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list_df = [df[i:i + chunk_size] for i in range( 0, len(df), chunk_size)]
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return list_df
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def write_crystfel_run( proc_dir, name, chunk, chunk_lst_file, geom_file, cell_file ):
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"""
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crystfel run file - spot-finding and indexing parameters may need some editing
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only change from inside the quote ("")
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"""
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# stream file name
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stream_file = "{0}_{1}.stream".format( name, chunk )
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# crystfel file name
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cryst_run_file = "{0}/{1}_{2}.sh".format( proc_dir, name, chunk )
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# write file
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run_sh = open( cryst_run_file, "w" )
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run_sh.write( "#!/bin/sh\n\n" )
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run_sh.write( "module purge\n" )
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run_sh.write( "module load crystfel/0.10.2\n" )
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run_sh.write( "indexamajig -i {0} \\\n".format( chunk_lst_file ) )
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run_sh.write( " --output={0} \\\n".format( stream_file ) )
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run_sh.write( " --geometry={0} \\\n".format( geom_file ) )
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run_sh.write( " --pdb={0} \\\n".format( cell_file ) )
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run_sh.write( " --indexing=xgandalf-latt-cell \\\n" )
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run_sh.write( " --peaks=peakfinder8 \\\n" )
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run_sh.write( " --integration=rings-grad \\\n" )
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run_sh.write( " --tolerance=10.0,10.0,10.0,2,3,2 \\\n" )
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run_sh.write( " --threshold=10 \\\n" )
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run_sh.write( " --min-snr=5 \\\n" )
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run_sh.write( " --int-radius=3,5,9 \\\n" )
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run_sh.write( " -j 32 \\\n" )
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run_sh.write( " --no-multi \\\n" )
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run_sh.write( " --check-peaks \\\n" )
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run_sh.write( " --no-retry \\\n" )
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run_sh.write( " --max-res=3000 \\\n" )
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run_sh.write( " --min-pix-count=2 \\\n" )
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run_sh.write( " --local-bg-radius=4 \\\n" )
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run_sh.write( " --min-res=85" )
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run_sh.close()
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# make file executable
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subprocess.call( [ "chmod", "+x", "{0}".format( cryst_run_file ) ] )
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# return crystfel file name
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return cryst_run_file, stream_file
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def make_process_dir( proc_dir ):
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# make process directory
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try:
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os.makedirs( proc_dir )
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except OSError as e:
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if e.errno != errno.EEXIST:
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raise
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def submit_job( job_file ):
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# submit the job
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submit_cmd = ["sbatch", "--cpus-per-task=32", "--" ,job_file]
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job_output = subprocess.check_output(submit_cmd)
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# scrub job id from - example Submitted batch job 742403
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pattern = r"Submitted batch job (\d+)"
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job_id = re.search( pattern, job_output.decode().strip() ).group(1)
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return int(job_id)
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def wait_for_jobs( job_ids, total_jobs ):
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with tqdm(total=total_jobs, desc="Jobs Completed", unit="job") as pbar:
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while job_ids:
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completed_jobs = set()
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for job_id in job_ids:
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status_cmd = ["squeue", "-h", "-j", str(job_id)]
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status = subprocess.check_output(status_cmd)
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if not status:
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completed_jobs.add(job_id)
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pbar.update(1)
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job_ids.difference_update(completed_jobs)
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time.sleep(30)
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def run_splits( cwd, name, lst, chunk_size, geom_file, cell_file ):
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print( "reading SwissFEL lst file" )
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print( "creating {0} image chunks of lst".format( chunk_size ) )
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list_df = h5_split( lst, chunk_size )
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print( "DONE" )
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# set chunk counter
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chunk = 0
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# submitted job set
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submitted_job_ids = set()
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# stream file list
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stream_lst = []
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print( "creating crystfel jobs for individual chunks" )
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for chunk_lst in list_df:
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print( "chunk {0} = {1} images".format( chunk, len( chunk_lst ) ) )
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# define process directory
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proc_dir = "{0}/{1}/{1}_{2}".format( cwd, name, chunk )
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# make process directory
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make_process_dir(proc_dir)
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# move to process directory
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os.chdir( proc_dir )
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# write list to file
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chunk_lst_file = "{0}/{1}_{2}.lst".format( proc_dir, name, chunk )
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chunk_lst.to_csv( chunk_lst_file, index=False, header=False )
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# write crystfel file and append path to list
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cryst_run_file, stream_file = write_crystfel_run( proc_dir, name, chunk, chunk_lst_file, geom_file, cell_file )
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stream_lst.append( "{0}/{1}".format( proc_dir, stream_file ) )
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# submit jobs
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job_id = submit_job( cryst_run_file )
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print(f"Job submitted: { job_id }")
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submitted_job_ids.add( job_id )
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# increase chunk counter
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chunk = chunk +1
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# move back to top dir
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os.chdir( cwd )
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print( "DONE" )
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# include progress bar if required
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wait_for_jobs(submitted_job_ids, chunk)
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print("slurm processing done")
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# make composite .stream file
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output_file = "{0}.stream".format( name )
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try:
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# Open the output file in 'append' mode
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with open(output_file, "a") as output:
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for file_name in stream_lst:
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try:
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with open(file_name, "r") as input_file:
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# Read the contents of the input file and append to the output file
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output.write(input_file.read())
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print(f"Appended contents from {file_name} to {output_file}")
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except FileNotFoundError:
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print(f"File {file_name} not found. Skipping.")
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except IOError as e:
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print(f"An error occurred while appending files: {e}")
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print( "DONE" )
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if __name__ == "__main__":
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parser = argparse.ArgumentParser()
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parser.add_argument(
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"-l",
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"--lst_file",
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help="file from SwissFEL output to be processed quickly",
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type=os.path.abspath
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)
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parser.add_argument(
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"-k",
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"--chunk_size",
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help="how big should each chunk be? - the bigger the chunk, the fewer jobs, the slower it will be",
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type=int,
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default=2500
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)
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parser.add_argument(
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"-g",
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"--geom_file",
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help="path to geom file to be used in the refinement",
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type=os.path.abspath
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)
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parser.add_argument(
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"-c",
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"--cell_file",
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help="path to cell file of the crystals used in the refinement",
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type=os.path.abspath
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)
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parser.add_argument(
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"-n",
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"--job_name",
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help="the name of the job to be done",
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type=str,
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default="split"
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)
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args = parser.parse_args()
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# run geom converter
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cwd = os.getcwd()
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run_splits( cwd, args.job_name, args.lst_file, args.chunk_size, args.geom_file, args.cell_file )
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