{"repo":"pyiron/pyiron_base","free":true,"listed":false,"github":"https://github.com/pyiron/pyiron_base","clone":"git clone https://github.com/pyiron/pyiron_base.git","description":"Core components of the pyiron integrated development environment (IDE) for computational materials science","language":"Python","stars":26,"topics":["workflow","workflow-automation","workflow-engine","workflow-management"],"license":"BSD-3-Clause","category":"workflow-automation","readme_excerpt":"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 bi","default_branch":null,"files":null,"tree":[],"storefront":"/r/pyiron","claimed":false,"request_supported":{"post":"https://gitbuyer.com/r/pyiron/pyiron_base/request-supported","requests":0},"note":"indexed from public GitHub; nothing is for sale on this page. Clone it from GitHub. Paid listings live at /search."}