Andrew S. Rosen
Andrew S. Rosen
### What would you like to report? In https://github.com/Quantum-Accelerators/quacc/pull/2460 and https://github.com/Quantum-Accelerators/quacc/pull/2462 by @zulissimeta, we have added some routines to nicely resolve Prefect futures. However, this involved some copying of boilerplate...
### Code snippet CCing @esoteric-ephemera since this is part an API question and part an MP workflow question intersecting with emmet. ```python from mp_api.client.routes.materials.tasks import TaskRester from monty.serialization import dumpfn...
### Problem The following is an error that @blaked8619 just received in a VASP calculation. This occurred when a cell relaxation was accidentally done on a molecule with vacuum space....
### Problem When using LELF = .TRUE., the user is supposed to explicitly set NPAR=1. This is noted in the [VASP manual](https://www.vasp.at/wiki/index.php/LELF) and confirmed [on the VASP forum](https://www.vasp.at/forum/viewtopic.php?t=20020). Therefore, in...
### Problem If the `subspacematrix` error occurs in VASP, it can be because the user is studying a small system and using too many cores. There are many examples of...
I have a big picture question I wanted to kick off here. One of the challenges I have with using atomate2, particularly with new students who are still learning DFT,...
### Problem This is simply so I can track progress towards supporting numpy >= 2.0.0. ### Proposed Solution TBD. ### Alternatives _No response_
### Pymatgen version 2025.2.18 ### Current behavior As @mkhorton has aptly noted: https://github.com/materialsproject/pymatgen/blob/b5d03d7e313c4933ccad27ac0037cba4a1538351/src/pymatgen/io/vasp/outputs.py#L3944-L3947 https://github.com/materialsproject/pymatgen/blob/b5d03d7e313c4933ccad27ac0037cba4a1538351/src/pymatgen/io/vasp/outputs.py#L3973-L3976 This is pretty self-explanatory. The keys "total" and "diff" are not intuitive or appropriate names for...
### Pymatgen version 2025.2.18 ### Current behavior @esoteric-ephemera, @rkingsbury: In [MP24RelaxSet.yaml](https://github.com/materialsproject/pymatgen/blob/1b8c5f8d80ce598b7d56f8bcbef6f0de47c33a66/src/pymatgen/io/vasp/MP24RelaxSet.yaml#L9) and [MPSCANRelaxSet.yaml](https://github.com/materialsproject/pymatgen/blob/master/src/pymatgen/io/vasp/MPSCANRelaxSet.yaml), `ENAUG` is set to 1360. However, ENAUG has no effect if PREC is set to Accurate (as...
Closes #188.