pyiron_base | Core components of the pyiron integrated development
kandi X-RAY | pyiron_base Summary
kandi X-RAY | pyiron_base Summary
Core components of the pyiron integrated development environment (IDE) for computational materials science
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Top functions reviewed by kandi - BETA
- Return a dict of cmdclass to use
- Create a ConfigParser instance from a root
- Get the project root directory
- Extract the version information from the VCS
- Create an hdf5 table
- Returns a list of job ids from the job table
- Return the list of jobs that match the given filter function
- Copy content of one HDF5 file to another
- Open an hdf5 file
- Copy a directory to a given archive
- Convert a pyiron hdf5 file to a 4x04
- Create an array from an HDF5 object
- Return a pandas DataFrame containing all queues in the job table
- Register a new atomistic job
- Append a Job to the database
- Adds a dictionary to the database
- Create a JobWrapper for the given working directory
- Convert to object
- Returns a list of table names for the table
- Initialize this JobJob from an hdf5 file
- Create the versioneer config file
- Register the command line options
- Return a pandas dataframe
- Start the job
- Extract version information from VCS
- Imports jobs from a given Project instance
pyiron_base Key Features
pyiron_base Examples and Code Snippets
Community Discussions
Trending Discussions on pyiron_base
QUESTION
I am trying to setup a pyiron calculation (version 0.3.6.). I want to execute a non-python script on a computer cluster via SLURM. I have written an own OwnProgramJob class, which inherits from the GenericJob class. Everything is running smoothly on my local computer. When running on the cluster, however, my own class is not available in pyiron:
...ANSWER
Answered 2020-Oct-12 at 19:44For the job class to be available when submitting to the queuing system it is necessary that it is included in the python path. So I suggest splitting the class definition in a separate python module named ownprogramjob.py
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Community Discussions, Code Snippets contain sources that include Stack Exchange Network
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No vulnerabilities reported
Install pyiron_base
You can use pyiron_base like any standard Python library. You will need to make sure that you have a development environment consisting of a Python distribution including header files, a compiler, pip, and git installed. Make sure that your pip, setuptools, and wheel are up to date. When using pip it is generally recommended to install packages in a virtual environment to avoid changes to the system.
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