cedergrouphub/wfacer

Modulated automation of cluster expansion based on atomate2 and Jobflow

wfacer's Issues

test.yml workflow codacy report issue

Expected Behavior

codacy report should work with any matrix.python_version == any python version without specific condition

Current Behavior

Currently, codacy report can only work with python 3.9 without other condition.
If python 3.11 is used, must add condition: matrix.python_version == '3.11' && github.repository == github.event.pull_request.head.repo.full_name
alongside matrix version check.

Possible Solution

Possibly requires a future update of codacy-coverage-reporter or the github testing environment.

Steps to Reproduce

Context

Detailed Description

Possible Implementation

Upgrade pymatgen to pymatgen>=2023.9.10.

Is your feature request related to a problem? Please describe.
The current package does not support pymatgen>=2023.9.10. Need to update the package dependency.

Upgrade to pydantic > 2.0

Keep an eye on atomate2 update and release to support pydantic > 2.0. Currently, emmet-core and jobflow have been updated to the latest pydantic, but atomate2 still has not.

Supporting more atomate2 maker and document types

Is your feature request related to a problem? Please describe.
The current WFacer can only support VASP documents and makers. After atomate2 0.0.11 update, more makers including CHGNet and Wien2K are added. These new makers and their output documents also require to be supported by WFacer.

Describe the solution you'd like
1, Enable creating generic maker object from maker name.
2, Modify output processing in task_document.py to allow generic output documents, or create a submodule for each different type of maker.