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See https://matbench.materialsproject.org/
Here's an [example submission using CrabNet](https://github.com/materialsproject/matbench/blob/main/benchmarks/matbench_v0.1_CrabNet/notebook.ipynb), whic…
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In the official docs for materials API only 'material' resource is explained, I wanted to use the reaction calculator as well. I am finding it difficult to find general URL format for reaction calcula…
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I tried to create the input files using [this example](https://github.com/JaGeo/LobsterPy/tree/main/examples/Create_inputs_example) for vasp and lobster via lobsterpy as follows, but failed:
```pyt…
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### Summary
Import a POSCAR with `Structure.from_file()` seems quite slow, a simple POSCAR would take around 1.5 seconds (not sure if I'm expecting too high though):
#### Test setup:
script:
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The VASP manual states that if `LELF` is set to `True`, `NPAR` (and `NCORE`) should be 1. Let's add a check for that in https://github.com/materialsproject/atomate2/blob/main/src/atomate2/vasp/sets/ba…
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https://contribs.materialsproject.org/projects/carrier_transport
Tried CSV, JSON, with and without tables. Maybe has to do with the dataset being fairly large? Tried on Google Chrome Win 10. A coll…
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Technically pymatgen and mapi are separate, but perhaps it would be useful to document some of the pymatgen built-ins here. See:
https://groups.google.com/forum/#!topic/pymatgen/d3q1q6TgDTY
Perh…
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### Summary
Why do we set SIGMA in INCAR for MPRelaxSet when ISMEAR is -5 ([SIGMA would be ignored in this case](https://www.vasp.at/wiki/index.php/ISMEAR))? Is it going to be corrected by #3322?
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### Python version
3.12.4
### Pymatgen version
2024.6.10
### Operating system version
Ubuntu-22.04
### Current behavior
I have a POTCAR file written with PBE_54. When I read it into a Potcar ob…
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> Matbench is an ImageNet for materials science; a curated set of 13 supervised, pre-cleaned, ready-to-use ML tasks for benchmarking and fair comparison. The tasks span a wide domain of inorganic mate…