3.5. Job manager

Job manager is the “director” of PLAMS environment. It keeps track of all jobs you run, manages the main working folder, allocates job folders to jobs and prevents multiple runs of the same job.

Every instance of JobManager is tied to a working folder. This folder is created when JobManager instance is initialized and all jobs managed by this instance have their job folders in the working folder. You should not change the job manager’s working folder after it has been created.

When you initialize PLAMS environment with init() function, an instance of JobManager is created and stored in config.jm. This instance is tied to PLAMS main working folder (see Master script for details) and used by default every time some interaction with job manager is required. In a normal situation you would never explicitly touch any JobManager instance (create it manually, call any of its methods, explore its data etc.). All interactions are handled automatically from run() or other methods.

Note

Usually there is no need to use any other job manager than the default one. Splitting work between multiple instances of JobManager may lead to some problems (different instances don’t communicate, so Rerun prevention does not work properly).

However, it is possible to manually create another instance of JobManager (with a different working folder) and use it for part of your jobs (by passing it as jobmanager keyword argument to run()). If you decide to do so, make sure to pass all instances of JobManager you manually created to finish() (as a list).

An example application for that could be running jobs within your script on many different machines (for example via SSH) and having a separate JobManager on each of them.

3.5.1. Rerun prevention

In some applications regarding running large numbers of automatically generated jobs (especially in subsystem methods) it may occur that two or more jobs are identical. PLAMS has built-in mechanism to detect such situations and avoid unnecessary work.

During run(), just before the actual job execution, an unique identifier of a job (called hash) is calculated. Job manager stores all hashes of previously run jobs and checks if the hash of the job you are attempting to execute is not yet present. If such a situation is detected, no execution happens and results of the previous job are used. Results from previous job’s folder can be either copied or linked to the current job’s folder, based on link_files key in previous job’s settings.

Note

Linking is done using hard links. Windows machines do not support hard links and hence, if you are running PLAMS under Windows, results are always copied.

The crucial part of the whole rerun prevention mechanism is properly working hash() function. It needs to produce different hashes for different jobs and exactly the same hashes for jobs that do exactly the same work. It is difficult to come up with the scheme that works well for all kind of external binaries, since the technical details about job preparation can differ a lot. Currently implemented method works based on calculating SHA256 hash of input and/or runscript contents. The value of hashing key in job manager’s settings can be one of the following: 'input', 'runscript', 'input+runscript' (or None to disable the rerun prevention).

If you decide to implement your own hashing method, it can be done by overriding hash_input() and/or meth:~scm.plams.core.basejob.SingleJob.hash_runscript.

Warning

It may happen that two jobs with exactly the same input and runscript files correspond to different jobs (for example if they rely on some external file that is supplied using relative path). Pay special attention to that. If you are experiencing problems (PLAMS sees two different jobs as the same one), disable the rerun prevention (config.jm.settings.hashing = None)

In the current implementation hashing is disabled for MultiJob instances since they don’t have inputs and runscripts. Of course single jobs that are children of multijobs are hashed in a normal way, so trying to run exactly the same multijob as the one run before will not trigger rerun prevention on multijob level but rather for every children single job separately.

3.5.2. Pickling

The lifespan of all elements that are parts of PLAMS environment is limited to a single script. That means every script you run uses its own independent job manager, working folder or config settings. These objects are initialized at the beginning of the script with init() command and they cease to exist when the script ends. Also all settings adjustments (apart from those done by editing plams_defaults) are local just for one script.

As a consequence of that, the job manager you are using in the current script is not aware of any jobs that had been run in past scripts. However, in some cases it would be very useful to be able to import previously run job to the current script and use its results or build new jobs based on it. For that purpose PLAMS offers data preserving mechanism for job objects. Every time execution of a job successfully finishes (see Running a job) the whole job object is saved to a .dill file using Python mechanism called pickling.

Note

The default Python pickling package, pickle, is not powerful enough to handle some of common PLAMS objects. Fortunately, the dill package provides an excellent replacement for pickle, following the same interface and being able to save and load almost everything. It is strongly recommended to use dill to ensure proper work of PLAMS data preserving mechanism. However, if dill is not installed in the Python interpreter you’re using to run PLAMS, the regular pickle package will be used instead (which can work if your Job objects are not too fancy, but in most cases it will most likely fail). Please use dill, it’s free, easy to get and awesome.

Such a .dill file can be loaded in future scripts using load() function:

>>> oldjob = load('/home/user/science/plams.12345/myjob/myjob.dill')

This operation brings back the old Job instance in (almost) the same state it was just after its execution finished.

Technical

Python pickling mechanism follows references in pickled object. That means if an object you are trying to pickle contains a reference to another object (just like a Job instance has a reference to Results instance), this another object is saved too. Thanks to that after unpickling there are no “empty” references in your objects.

However, every Job instance in PLAMS has a reference to job manager, which in turns has references to all other jobs, so pickling one job would effectively mean pickling almost the whole environment. To avoid that, every Job instance needs to be prepared for pickling by removing references to “global” objects, as well as some purely local attributes (path to the job folder for example). During loading, all removed data is replaced with “proper” values (current job manager, current path to the job folder etc.).

Note

There is a way of expanding the mechanism explained in the box above. If your Job object has an attribute containing a reference to some other object you don’t want to save together with the job, you may add this object’s name to job’s _dont_pickle list:

myjob.something = some_big_and_clumsy_object_you_dont_want_to_pickle
myjob._dont_pickle = ['something'] #or myjob._dont_pickle.append('something')

That way big clumsy object will not be stored in the .dill file. After loading such a .dill file the value of myjob.something will simply be None.

_dont_pickle is an attribute of each Job instance, initialized by the constructor to an empty list. It does not contain names of attributes that are always removed ( like jobmanager, for example), only additional ones defined by the user (see Job.__getstate__)

As mentioned above, saving a job happens at the very end of run(). The decision if a job should be pickled is based on pickle key in job’s settings, so it can be adjusted for each job separately. If you wish not to pickle a particular job just set myjob.settings.pickle = False. Of course global default setting in config.job.pickle can also be used.

If you modify a job or its corresponding Results instance afterwards, those changes are not going to be reflected in the .dill file, since it was created before your changes happened. To store such changes you need to repickle the job manually by calling myjob.pickle() after doing your changes.

Note

Not all Python objects can be properly pickled, so you need to be careful of references to external objects your job or its results store.

A Results instance associated with a job is saved together with it. However, results do not contain all files produced by job execution, but only relative paths to them. For that reason the .dill file is not enough to fully restore the state if you want to process the results. All other files present in job’s folder are needed so that Results instance can relate to them. So if you want to copy previously executed job to another location make sure to copy the whole job folder (including subdirectories).

A loaded job is not registered in the current job manager. That means it does not get its own subfolder in the main working folder, it never gets renamed and no Cleaning job folder is done on finish(). However, it is added to hash registry so it is visible to Rerun prevention.

In case of MultiJob all information about children jobs is stored in parent’s .dill file so loading a MultiJob results in loading all its children jobs. Each children job can have its own .dill file containing information about that particular job only. parent attribute of a children job is erased, so loading a children job does not result in loading its parent (and all other children).

3.5.3. Restarting crashed scripts

Pickling and rerun prevention combine nicely to produce a convenient restart mechanism. When a script tries to do something “illegal” it gets stopped by the Python interpreter. Usually it is caused by a mistake in the script (a typo, using wrong variable, accessing wrong element of a list etc.). In such a case one would like to correct the script and run it again. But some jobs in the “wrong” script may had already been run and successfully finished before the crash occurred. It would be a waste of time to run those jobs again in the corrected script if they are meant to produce exactly the same results as previously. The solution is to load all successfully finished jobs from the crashed script at the beginning of the corrected one and let Rerun prevention do the rest. However, having to go to the previous script’s working folder and manually get paths to all .dill files there would be cumbersome. Fortunately, one can use load_all() function which, given the path to the main working folder of some finished PLAMS run, loads all .dill files stored there. So when you edit your crashed script to remove mistakes you can just add one load_all() call at the beginning and when you run your corrected script no unnecessary work will be done.

If you’re executing your PLAMS scripts using the Master script, restarting is even easier. It can be done in two ways:

  1. If you wish to perform the restart run in a fresh, empty working folder, all you need to do is simply to import the contents of the previous working folder (from the crashed run) using -l flag:

    plams myscript.plms
[17:28:40] PLAMS working folder: /home/user/plams.12345
#[crashed]
#[correct myscript.plms]
plams -l plams.12345 myscript.plms
[17:35:44] PLAMS working folder: /home/user/plams.23456

  2. If you would rather prefer to do an in-place restart and use the same working folder, you can use -r flag:

    plams myscript.plms
[17:28:40] PLAMS working folder: /home/user/plams.12345
#[crashed]
#[correct myscript.plms]
plams -r -f plams.12345 myscript.plms
[17:35:44] PLAMS working folder: /home/user/plams.12345

    In this case the master script will temporarily move all the contents of plams.12345 to plams.12345.res, import all the jobs from there and start a regular run in now empty plams.12345. At the end of the script plams.12345.res will be deleted.

Note

Please remember that rerun prevention checks the hash of the job after the prerun() method is executed. So when you attempt to run a job identical to the one previously run (in the same script, or imported from a previous run), its prerun() method is executed anyway, even if the rest of Running a job is skipped.

3.5.4. API

class JobManager(settings, path=None, folder=None)[source]

Class responsible for jobs and files management.

Every instance has the following attributes:

  • folder – the working folder name.
  • path – the absolute path to the directory with the working folder.
  • workdir – the absolute path to the working folder (path/folder).
  • settings – a Settings instance for this job manager (see below).
  • jobs – a list of all jobs managed with this instance (in order of run() calls).
  • names – a dictionary with names of jobs. For each name an integer value is stored indicating how many jobs with that name have already been run.
  • hashes – a dictionary working as a hash-table for jobs.

path and folder can be adjusted with constructor arguments path and folder. If not supplied, Python current working directory and string plams. appended with PID of the current process are used.

settings attribute is directly set to the value of settings argument (unlike in other classes where they are copied) and it should be a Settings instance with the following keys:

  • hashing – chosen hashing method (see Rerun prevention).
  • counter_len – length of number appended to the job name in case of name conflict.
  • remove_empty_directories – if True, all empty subdirectories of the working folder are removed on finish().
_register_name(job)[source]

Register the name of the job.

If a job with the same name was already registered, job is renamed by appending consecutive integers. Number of digits in the appended number is defined by counter_len value in job manager’s settings.

_register(job)[source]

Register the job. Register job’s name (rename if needed) and create the job folder.

_check_hash(job)[source]

Calculate the hash of job and, if it is not None, search previously run jobs for the same hash. If such a job is found, return it. Otherwise, return None

load_job(filename)[source]

Load previously saved job from filename.

Filename should be a path to .dill file in some job folder. A Job instance stored there is loaded and returned. All attributes of this instance removed before pickling are restored. This includes jobmanager, path (absolute path to filename is used), default_setting (list containing only config.job) and also parent in case of children of some MultiJob.

See Pickling for details.

remove_job(job)[source]

Remove job from job manager. Forget its hash.

_clean()[source]

Clean all registered jobs according to their save parameter in their settings. If remove_empty_directories is True, traverse the working directory and delete all empty subdirectories.