diff --git a/README.md b/README.md index 45f0381929feee8d503c00200f6f6aa92b741f64..60ec33c7911f94fd6d6afc2ebd691237c7fad636 100644 --- a/README.md +++ b/README.md @@ -1,3 +1,20 @@ # workflow-documentation +## Purpose of the repository +As a central repository, here the workflows are documented. A guide for development of pyiron workflows can be also added here. -As a central repository, here the workflows are documented. A guide for development of pyiron workflows can be also added here. \ No newline at end of file +## Pyiron workflows +pyiron workflows consist of jupyter notebook or more jupyter notebooks plus the conda `environment.yml` file defining the strict dependencies. +In addition, they can contain further files like python classes or parameter files. +They are published in [Github repositories](https://github.com/materialdigital) as tagged releases, and it is recommended to use Github actions to continuously test the workflows. + +## Testing the workflows +To test the workflows, for each repository a mybinder link is presented (**find in the table below**). Mybinder provides a computational environment for jupyter notebooks with pre-defined conda environments for each specific workflow repository. Therefore, it serves a great environment for testing the workflow notebooks, however, the data created and modified on mybinder is not persisted, therefore users should note that. + +## Current pyiron workflows + +| Name | Repository | Binder Link | Description | Version | +|------|------------|-------------| ---------- | ------- | +| pyiron-workflow-thermalexpansion | https://github.com/materialdigital/pyiron-workflow-thermalexpansion | [](https://binderdemo.mpcdf.mpg.de/v2/glMPCDF/https%3A%2F%2Fgitlab.mpcdf.mpg.de%2Fpyiron%2Fpyiron-workflow-thermalexpansion/HEAD) | Calculate the thermal expansion for different interatomic potentials using LAMMPS | 0.0.2 | +| pyiron-workflow-damask | https://github.com/materialdigital/pyiron-workflow-damask | [](https://binderdemo.mpcdf.mpg.de/v2/glMPCDF/https%3A%2F%2Fgitlab.mpcdf.mpg.de%2Fpyiron%2Fpyiron-workflow-damask/HEAD) | Calculate temperature dependent elastic constants using LAMMPS and then use those elastic constants in DAMASK to calculate the stress-strain curve of a polycrystal | 0.0.1 | +| pyiron-workflow-phasediagram | https://github.com/materialdigital/pyiron-workflow-phasediagram | [](https://binderdemo.mpcdf.mpg.de/v2/glMPCDF/https%3A%2F%2Fgitlab.mpcdf.mpg.de%2Fpyiron%2Fpyiron-workflow-phasediagram/HEAD) | Calculate the temperature and concentration dependent free energy with the quasiharmonic approximation using the sqsgenerator, LAMMPS and Phonopy. | 0.0.1 | +| pyiron-workflow-TEMImageSegmentation | https://github.com/materialdigital/pyiron-workflow-TEMImageSegmentation | [](https://binderdemo.mpcdf.mpg.de/v2/glMPCDF/https%3A%2F%2Fgitlab.mpcdf.mpg.de%2Fpyiron%2Fpyiron-workflow-TEMImageSegmentation/HEAD) | Analyzes a TEM image and perform a segmentation on it | 0.0.1 |