Worked Example

Logging in PLAMS

PLAMS has built-in logging which aims to simplify tracking the progress and status of jobs. This consists of progress logging to stdout and a logfile, and writing job summaries to CSV files. Each of these is explained below.

Progress Logger

PLAMS writes job progress to stdout and a plain text logfile. The location of this logfile is determined by the working directory of the default job manager, and is called logfile.

Users can also write logs to the same locations using the log function. This takes a level argument. By convention in PLAMS, the level should be between 0-7, with 0 being the most and 7 the least important logging.

The level of logging that is written to stdout and the logfile can be changed through the config.LogSettings.

from scm.plams import Settings, AMSJob, from_smiles, log, config, init

# this line is not required in AMS2025+
init()

counter = 0


def get_test_job():
    global counter
    s = Settings()
    s.input.ams.Task = "SinglePoint"
    s.input.dftb
    counter += 1
    return AMSJob(name=f"test{counter}", molecule=from_smiles("C"), settings=s)

PLAMS working folder: /path/plams/examples/Logging/plams_workdir.004

config.log.stdout = 3
config.log.file = 5
config.jobmanager.hashing = None  # Force PLAMS to re-run identical test jobs

job = get_test_job()
job.run()
log("Test job finished", 5)

[10.02|15:33:22] JOB test1 STARTED
[10.02|15:33:22] JOB test1 RUNNING
[10.02|15:33:23] JOB test1 FINISHED
[10.02|15:33:23] JOB test1 SUCCESSFUL

with open(config.default_jobmanager.logfile, "r") as f:
    print(f.read())

[10.02|15:33:22] JOB test1 STARTED
[10.02|15:33:22] Starting test1.prerun()
[10.02|15:33:22] test1.prerun() finished
[10.02|15:33:22] JOB test1 RUNNING
[10.02|15:33:22] Executing test1.run
[10.02|15:33:23] Execution of test1.run finished with returncode 0
[10.02|15:33:23] JOB test1 FINISHED
[10.02|15:33:23] Starting test1.postrun()
[10.02|15:33:23] test1.postrun() finished
[10.02|15:33:23] JOB test1 SUCCESSFUL
[10.02|15:33:23] Test job finished

Note that the logs from an AMS calculation can also be forwarded to the progress logs using the watch = True flag.

job = get_test_job()
job.run(watch=True);

[10.02|15:33:23] JOB test2 STARTED
[10.02|15:33:23] JOB test2 RUNNING
[10.02|15:33:23] test2: AMS 2024.207  RunTime: Feb10-2025 15:33:23  ShM Nodes: 1  Procs: 6
[10.02|15:33:24] test2: DFTB: SCC cycle
[10.02|15:33:24] test2: cyc=  1 err=1.1E+00 method=1 nvec= 1 mix=0.075 e=    0.0000
[10.02|15:33:24] test2: cyc=  2 err=1.1E+00 method=1 nvec= 1 mix=0.154 e=    0.0000
[10.02|15:33:24] test2: cyc=  3 err=8.9E-01 method=1 nvec= 2 mix=0.201 e=    0.0000
[10.02|15:33:24] test2: cyc=  4 err=1.7E-02 method=1 nvec= 3 mix=0.207 e=    0.0000
[10.02|15:33:24] test2: cyc=  5 err=6.8E-03 method=1 nvec= 4 mix=0.213 e=    0.0000
[10.02|15:33:24] test2: cyc=  6 err=2.6E-03 method=1 nvec= 5 mix=0.219 e=    0.0000
[10.02|15:33:24] test2: cyc=  7 err=7.2E-05 method=1 nvec= 6 mix=0.226 e=    0.0000
[10.02|15:33:24] test2: cyc=  8 err=6.8E-05 method=1 nvec= 1 mix=0.233 e=    0.0000
[10.02|15:33:24] test2: cyc=  9 err=4.2E-05 method=1 nvec= 2 mix=0.240 e=    0.0000
[10.02|15:33:24] test2: cyc= 10 err=6.2E-07 method=1 nvec= 3 mix=0.247 e=    0.0000
[10.02|15:33:24] test2: cyc= 11 err=5.8E-08 method=1 nvec= 3 mix=0.254 e=    0.0000
[10.02|15:33:24] test2: cyc= 12 err=3.6E-08 method=1 nvec= 4 mix=0.262 e=    0.0000
[10.02|15:33:24] test2: cyc= 13 err=9.0E-11 method=1 nvec= 4 mix=0.270 e=    0.0000
[10.02|15:33:24] test2: SCC cycle converged!
[10.02|15:33:24] test2: NORMAL TERMINATION
[10.02|15:33:24] JOB test2 FINISHED
[10.02|15:33:24] JOB test2 SUCCESSFUL

Job Summary Logger

For AMS2025+, PLAMS also writes summaries of jobs to a CSV file, the location of which by default is also determined by the job manager. It is called job_logfile.csv.

from scm.plams import MultiJob


jobs = [get_test_job() for _ in range(3)]
jobs[2].settings.input.ams.Task = "Not a task!"

for job in jobs:
    job.run()

[10.02|15:33:24] JOB test3 STARTED
[10.02|15:33:24] JOB test3 RUNNING
[10.02|15:33:25] JOB test3 FINISHED
[10.02|15:33:25] JOB test3 SUCCESSFUL
[10.02|15:33:25] JOB test4 STARTED
[10.02|15:33:25] JOB test4 RUNNING
[10.02|15:33:26] JOB test4 FINISHED
[10.02|15:33:26] JOB test4 SUCCESSFUL
[10.02|15:33:26] JOB test5 STARTED
[10.02|15:33:26] JOB test5 RUNNING
[10.02|15:33:34] WARNING: Job test5 finished with nonzero return code
[10.02|15:33:34] WARNING: Main KF file ams.rkf not present in /path/plams/examples/Logging/plams_workdir.004/test5
... (PLAMS log lines truncated) ...
[10.02|15:33:34] File ams.rkf not present in /path/plams/examples/Logging/plams_workdir.004/test5
[10.02|15:33:34] Error message for job test5 was:
    Input error: value "Not a task!" found in line 1 for multiple choice key "Task" is not an allowed choice
[10.02|15:33:34] File ams.rkf not present in /path/plams/examples/Logging/plams_workdir.004/test5
[10.02|15:33:34] File ams.rkf not present in /path/plams/examples/Logging/plams_workdir.004/test5

These CSVs give overall information on the status of all jobs run by a given job manager.

import csv

try:
    with open(config.default_jobmanager.job_logger.logfile, newline="") as csvfile:
        reader = csv.DictReader(csvfile)
        for row in reader:
            print(f"{row['job_name']} {row['job_status']}: {row['job_get_errormsg']}")
except AttributeError:
    pass

test1 successful:
test2 successful:
test3 successful:
test4 successful:
test5 crashed: Input error: value "Not a task!" found in line 1 for multiple choice key "Task" is not an allowed choice