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I am very interested in pydefect and I make some tests following the implementation in test_kumagai as in pymatgen.analysis.defects:
https://github.com/materialsproject/pymatgen-analysis-defects/blo…
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https://github.com/materialsproject/matbench/issues/172#issuecomment-1217308886
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### Feature Requested
VASP has implemented support for [dftd4](https://github.com/dftd4/dftd4#building-vasp-with-support-for-d4), as stated on [VASP wiki](https://www.vasp.at/wiki/index.php/DFT-D4)…
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when debugging a failing workflow with `run_locally`, it can be very helpful to have access to the exception object. currently, you always get the same generic error:
https://github.com/materialspr…
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The `pymatgen.util.serialization` module was removed in `pymatgen==v2023.1.9` (see this commit https://github.com/materialsproject/pymatgen/commit/dcf9e83dbd6ee80a99bd54b1a86da88898ba5cd3).
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I've just been going through the NMR analysis module and noticed the comment about the sign inconsistency across the two papers referenced. I'm not sure there _is_ a sign inconsistency between the pap…
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Hello,
Thanks for your awesome work! I was wondering if you could provide more details regarding the data construction with the materials project API. Specifically,
1. Which keys were queried to …
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https://matbench.materialsproject.org/Leaderboards%20Per-Task/matbench_v0.1_matbench_mp_is_metal/
For example, matformer shows up on the table but not in the figure.
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I use this way to implement the Visualization of the test.cif. However it lost the lines between the atoms.
[test.cif.zip](https://github.com/materialsproject/crystaltoolkit/files/13903055/test.cif.z…
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Have you already seen this error?
I have a recent ruamel.yaml v.0.18.6 and got this error when trying to load the launchpad:
`lpad = LaunchPad.auto_load()` or `lpad = LaunchPad.from_file()`
The…