pyiron_base

The pyiron_base workflow manager provides the data storage and job management for the pyiron project. As part of the modularization of the pyiron project in 2018, the monolithic code base which started as pyCMW back in 2011 was split in pyiron_base and pyiron_atomistics. This split highlights the separation of the technical complexity and workflow management in pyiron_base and the physics modelling for atomistic simulation in pyiron_atomistics.

Features:

Calculation which can be either simple python functions or external executables written in any programming language can be wrapped in pyiron_base to enable parameter studies with thousands or millions of calculation.
The calculation can either be executed locally on the same computer or on high performance computing (HPC) resources. The python simple queuing system adapter pysqa is used to interface with the HPC queuing systems directly from python and the executorlib package is employed to assign dedicated resources like multiple CPU cores and GPUs to individual python functions.
Scientific data is efficiently stored using the hierarchical data format (HDF) via the h5py python library and more specifically the h5io packages to match the python datatypes to the HDF5 data types.

With this functionality the pyiron_base workflow manager enables the rapid prototyping and up-scaling of parameter studies for a wide range of scientific application. Starting from simulation codes written in Fortran without any Python bindings, over more modern modelling codes written in C or C++ with Python bindings up to machine learning models requiring GPU acceleration, the approach follows the same three steps:

Implement a wrapper for the simulation code, which takes a set of input parameters calls the simulation code and returns a set of output parameters. For a simulation code with python bindings this is achieved with the wrap_python_function() function and for any external executable which requires file-based communication this is achieved with the create_job_class() function which requires only a write_input() function and a collect_output() function to parse the input and output files of the external executable. Both functions return a job object. This is the central building block of the pyiron_base workflow manager.
Following the map-reduce pattern a series of job objects are created and submitted to the available computing resources. When the pyiron_base workflow manager is executed directly on the login node of a HPC cluster, the calculation are directly submitted to the queuing system. Alternatively, the pyiron_base workflow manager also supports submission via an secure shell (SSH) connection to the HPC cluster. Still in contrast to many other workflow managers, the pyiron_base workflow manager does not require constant connection to the remote computing resources. Once the job objects are submitted the workflow can be shutdown.
Finally, after the execution of the individual job objects is completed the pyiron_table object gathers the data of the individual job objects in a single table. The table is accessible as pandas.DataFrame so it is compatible to most machine learning and plotting libraries for further analysis.

Example:

As the pyiron_base workflow manager was developed as part of the pyiron project the implementation of the quantum espresso density functional theory (DFT) simulation code in the pyiron_base workflow manager is chosen as example. Still the same steps apply for any kind of simulation code:

 import os
 import matplotlib.pyplot as plt
 import numpy as np
 from ase.build import bulk
 from ase.calculators.espresso import Espresso
 from ase.io import write
 from pwtools import io


 def write_input(input_dict, working_directory="."):
     filename = os.path.join(working_directory, 'input.pwi')
     os.makedirs(working_directory, exist_ok=True)
     write(
         filename=filename,
         images=input_dict["structure"],
         Crystal=True,
         kpts=input_dict["kpts"],
         input_data={"calculation": input_dict["calculation"]},
         pseudopotentials=input_dict["pseudopotentials"],
         tstress=True,
         tprnfor=True
     )


 def collect_output(working_directory="."):
     filename = os.path.join(working_directory, 'output.pwo')
     try:
         return {"structure": io.read_pw_md(filename)[-1].get_ase_atoms()}
     except TypeError:
         out = io.read_pw_scf(filename)
         return {
             "energy": out.etot,
             "volume": out.volume,
         }


 def workflow(project, structure):
     # Structure optimization
     job_qe_minimize = pr.create.job.QEJob(job_name="qe_relax")
     job_qe_minimize.input["calculation"] = "vc-relax"
     job_qe_minimize.input.structure = structure
     job_qe_minimize.run()
     structure_opt = job_qe_minimize.output.structure

     # Energy Volume Curve
     energy_lst, volume_lst = [], []
     for i, strain in enumerate(np.linspace(0.9, 1.1, 5)):
         structure_strain = structure_opt.copy()
         structure_strain = structure.copy()
         structure_strain.set_cell(
             structure_strain.cell * strain**(1/3),
             scale_atoms=True
         )
         job_strain = pr.create.job.QEJob(
             job_name="job_strain_" + str(i)
         )
         job_strain.input.structure = structure_strain
         job_strain.run(delete_existing_job=True)
         energy_lst.append(job_strain.output.energy)
         volume_lst.append(job_strain.output.volume)

     return {"volume": volume_lst, "energy": energy_lst}


 from pyiron_base import Project
 pr = Project("test")
 pr.create_job_class(
     class_name="QEJob",
     write_input_funct=write_input,
     collect_output_funct=collect_output,
     default_input_dict={  # Default Parameter
         "structure": None,
         "pseudopotentials": {"Al": "Al.pbe-n-kjpaw_psl.1.0.0.UPF"},
         "kpts": (3, 3, 3),
         "calculation": "scf",
     },
     executable_str="mpirun -np 1 pw.x -in input.pwi > output.pwo",
 )

 job_workflow = pr.wrap_python_function(workflow)
 job_workflow.input.project = pr
 job_workflow.input.structure = bulk('Al', a=4.15, cubic=True)
 job_workflow.run()

 plt.plot(job_workflow.output.result["volume"], job_workflow.output.result["energy"])
 plt.xlabel("Volume")
 plt.ylabel("Energy")

After the definition of the write_input() and collect_output() function for the quantum espresso DFT simulation code the workflow() function is defined to combine multiple quantum espresso DFT simulation. First the structure is optimized to identify the equilibrium volume and afterwards five strains ranging from 90% to 110% are applied to determine the bulk modulus. Finally, in the last few lines all the individual pieces are put together, by creating QEJob the quantum espresso job class based on the write_input() and collect_output() function and then wrapping the workflow() function using the wrap_python_function(). The whole workflow is executed when the run() function is called. Afterwards the results are plotted using the matplotlib library.

Disclaimer

While we try to develop a stable and reliable software library, the development remains a opensource project under the BSD 3-Clause License without any warranties:

BSD 3-Clause License

Copyright (c) 2018, Max-Planck-Institut für Eisenforschung GmbH - Computational Materials Design (CM) Department
All rights reserved.

Redistribution and use in source and binary forms, with or without
modification, are permitted provided that the following conditions are met:

* Redistributions of source code must retain the above copyright notice, this
list of conditions and the following disclaimer.

* Redistributions in binary form must reproduce the above copyright notice,
this list of conditions and the following disclaimer in the documentation
and/or other materials provided with the distribution.

* Neither the name of the copyright holder nor the names of its
contributors may be used to endorse or promote products derived from
this software without specific prior written permission.

THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS"
AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE
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DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR
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