ESPEI datasets

Datasets to be used with ESPEI

Using the data

See the Cu-Mg example on espei.org for an example of using these datasets with ESPEI to automatically generate and fit CALPHAD models with pycalphad. The data here is Creative Commons Attribution 4.0 (CC-BY-4.0) licensed.

Contributing Checklist

1. Organize each dataset in to a folder for that system (e.g. CU-MG) and a sub-folder called input-data
2. Make sure each dataset has a BibTeX citation key in the "reference" field.
   • To get this from Mendeley right click an entry and do "Copy As" -> "BIbTeX Entry"
   • The the first piece of information in that text is the citation key. Your Mendeley entry should have a new field for Citation Key as well for you to customize it for next time you copy.
   • Mendeley defaults to LastnameYEAR format, but I suggest something like LastnameYEARfirst_unique_title_words (with words separated by underscores). This ensures that the key is unique
3. Make sure each dataset is named consistently. I suggest doing the Components-DATATYPE-PHASE_NAMES-citation_key.json e.g. Al-Co-ZPF-BCC_A2-FCC_A1-ishikawa1998phase.json
4. Add the BibTeX Entry to references.bib and make sure there are no conflicts in the citation key.
5. Add yourself to the contributors with your email and any systems you have contributed to, e.g. Brandon Bocklund; [email protected]; CU-MG, CU-MG-NI
6. When you commit, use a commit summary of AL-CO: Added datasets from ishikawa1998phase

It is also suggested that you run check_script.py file before commiting (requires ESPEI installed). This way every commit will have a fully checked and working database. Even better would be to set up a pre-commit hook in git with the following command:

test -x "$(command -v espei)" && echo 'Checking datasets' && python check_script.py