nfdi-matwerk-workshop-2023
https://github.com/pyiron-workshop/nfdi-matwerk-workshop-2023
Science Score: 44.0%
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✓CITATION.cff file
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✓codemeta.json file
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✓.zenodo.json file
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○DOI references
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○Academic publication links
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○Scientific vocabulary similarity
Low similarity (11.8%) to scientific vocabulary
Repository
Basic Info
- Host: GitHub
- Owner: pyiron-workshop
- Language: Jupyter Notebook
- Default Branch: main
- Size: 106 MB
Statistics
- Stars: 1
- Watchers: 6
- Forks: 0
- Open Issues: 0
- Releases: 1
Metadata Files
README.md
Workflows for materials science simulations with pyiron
Hickel, T. (Speaker)¹; Menon, S. (Speaker)¹; Waseda, O. (Speaker)¹
¹Max-Planck-Institut für Eisenforschung GmbH, Düsseldorf
Presented at the NFDI-Matwerk conference on 29.06.2023
Advanced computational simulations in materials science have reached a maturity that allows one to accurately describe and predict materials properties and processes. The underlying simulation tasks often involve several different models and software that requires expert knowledge to set up a project and to vary input parameters. The accompanying increasing complexity of simulation protocols means that the workflow along the simulation chain becomes an integral part of research. Effective workflow management therefore is important for efficient research and transparent and reproducible results. In this hands-on tutorial we will provide an interactive hands-on introduction into managing workflows with pyiron (www.pyiron.org). Pyiron is an integrated development environment for materials science built on python and Jupyter notebooks that may be used for a wide variety of simulation tasks, from rapid prototyping to high performance computing.
Creating the environment
The conda environment which includes all the necessary packages is specified in the environment.yml file. The environment can be created using:
conda env create -f environment.yml
Building the documentation
To be build the documentation, from the main directory, run:
jb build .
You can view the documentation at _build/index.html.
Owner
- Name: pyiron-workshop
- Login: pyiron-workshop
- Kind: organization
- Repositories: 1
- Profile: https://github.com/pyiron-workshop
Citation (CITATION.cff)
cff-version: 1.2.0 title: NFDI-MatWerk Conference Tutorial 'Workflows for materials science simulations with pyiron' message: >- Funded by the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) under the National Research Data Infrastructure – NFDI 38/1 – project number 460247524 authors: - given-names: Sarath family-names: Menon affiliation: Max-Planck-Institut für Eisenforschung GmbH orcid: 'https://orcid.org/0000-0002-6776-1213' - given-names: Hickel family-names: Tilmann orcid: 'https://orcid.org/0000-0003-0698-4891' affiliation: 'Bundesanstalt für Materialforschung und -prüfung' - given-names: Waseda family-names: Osamu orcid: 'https://orcid.org/0000-0002-1677-4057' affiliation: Max-Planck-Institut für Eisenforschung GmbH url: 'https://nfdi-matwerk.de/nfdi/2023/' license: "MIT" repository-code: https://github.com/pyiron-workshop/NFDI-Matwerk-workshop-2023 type: software version: 1.0.0 abstract: >- Advanced computational simulations in materials science have reached a maturity that allows one to accurately describe and predict materials properties and processes. The underlying simulation tasks often involve several different models and software that requires expert knowledge to set up a project and to vary input parameters. The accompanying increasing complexity of simulation protocols means that the workflow along the simulation chain becomes an integral part of research. Effective workflow management therefore is important for efficient research and transparent and reproducible results. In this hands-on tutorial we will provide an interactive hands-on introduction into managing workflows with pyiron (www.pyiron.org). Pyiron is an integrated development environment for materials science built on python and Jupyter notebooks that may be used for a wide variety of simulation tasks, from rapid prototyping to high performance computing.
GitHub Events
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Dependencies
- JamesIves/github-pages-deploy-action 3.7.1 composite
- actions/checkout v2 composite
- conda-incubator/setup-miniconda v2 composite
- calphy 1.2.2.*
- cmake
- damask 3.0.0a7.*
- hdf5 >=1.12.2
- iprpy-data
- ipykernel
- ipympl
- ipywidgets
- jupyter-book
- jupyterlab
- lammps
- libgcc
- libmamba 1.1.0.*
- mpi4py
- mshr
- nglview 3.0.5.*
- openmpi
- panel 0.14.3.*
- pyiron
- pyiron-data
- pyiron_atomistics
- pyiron_base
- pyiron_continuum
- pyiron_contrib
- pyiron_gpl
- pymatgen
- pyopenssl >=22.0.0
- pyscal
- python 3.9.*
- pyvista
- seaborn
- sphinxdft >=2.7.0
- sphinxdft-data
- sqsgenerator 0.2.*
- sqsgenerator
- vtk
- jupyter-book