Matt McDermott

Gibbs Workflow -- Phonopy QHA refactor error

10

The phonopy QHA code was refactored in July 2018 and the variable "_max_t_index" no longer exists. It is currently used here: https://github.com/hackingmaterials/atomate/blob/a2cfee5c7cad28e43b2756a4168959a92f4494dc/atomate/vasp/analysis/phonopy.py#L39-L41 This needs to be updated for the current...

Gibbs Workflow -- possible LEPSILON oversight?

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Was discussing with @mkhorton a potential oversight in the Gibbs workflow when QHA analysis with phonopy is enabled. When a user sets input qha_type="phonopy", the workflow sets LEPSILON=True, which should...

Add magnetic orderings workflow

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## Summary This PR includes the addition of a flow and builder for collinear magnetic ordering enumeration/calculations. This flow is based on the original [`MagneticOrderingsWF` in atomate1](https://github.com/hackingmaterials/atomate/blob/387938da7c578481c41aa4cfeb65a166778e6372/atomate/vasp/workflows/base/magnetism.py#L108C27-L108C27). This extends the...

Standardize approach for postprocessing data: use builders?

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A point of confusion when writing a new `Flow` seems to be how to process the output data, particularly when it involves outputs from multiple jobs. Should we put postprocessing...

Currently the `Enumerator` classes have a memory leak issue, where after running `enumerate()`, the arguments to the `react()` function remain pinned in memory (description: "deserialize task arg"). I have investigated...

### Python version Python 3.11.11 ### Pymatgen version 2025.4.17 ### Operating system version Mac OS X 15.3.2 ### Current behavior When plotting 2D ternary (and 3D quaternary) phase diagrams with...