benrich37

BUG: Reference to deprecated pymatgen.analysis.defects

2

Line 11 of common.schemas.defects.py imports from pymatgen.analysis.defects, which appears to have been deprecated from the latest version of pymatgen (see for [explanation](https://materialsproject.github.io/pymatgen-analysis-defects/intro.html), [lack of defects submodule](https://github.com/materialsproject/pymatgen/tree/master/src/pymatgen/analysis), [existence of outdated import1](https://github.com/materialsproject/atomate2/blob/main/src/atomate2/common/schemas/defects.py),...

JDFTx IO module

6

## Summary Major changes: - Robust out file parsing for JDFTx - In file parsing, managing and writing for JDFTx - Testing (coverage at 97%) ## Todos - Move out...

Adding "ProjectionOverlap" as a dump variable option, which dumps the overlap between atomic orbital projections ($$). The "projectionOverlap" file is dumped as a binary file of complex numbers (parsable through...

[WIP]`Trajectory` -> Gaussview readable ".log" file

1

From #4420 ## Summary Major changes: - feature 1: Adds the class function `core.trajectory.Trajectory.write_Gaussian_log`, which writes a Gaussview readable ".log" file from the contents of a `Trajectory` object -- Allows...

## Summary Major changes: - feature 1: Parsing and storage of vibrational modes within a `JDFTXOutfileSlice` -- Stored as a `list[dict]`, where each `dict` contains --- "Type": `str` ---- either...

Revising provided ASE calculator object to follow new expect `Calculator` format # Major Changes - Outsources input file writing and results reading to `pymatgen.io.jdftx` - Follows new `Calculator` template -...