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After updates to pymatgen.io.vasp.sets, lpad commands to run or modify workflows
seem to encounter the following errors. Also some of the input parameter yaml files
in pymatgen.io.vasp (such as MITVa…
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I wish avogadro could open vasp CHGCAR files, which are volumetric data files.
I could work on this, do you have already a `.cube` format reader and renderer?
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It is possible to give input files containing kernels for van der vaals density function. This should be an optional input file for `vasp.vasp`. The name for this file is `vdw_kernel.bindat`.
DropD updated
6 years ago
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Dear Developer,
I am a beginner with KLIFF and have been able to train potential functions using example files. However, I am unable to access the initial training set files and can only obtain the…
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I use the ANI-1xnr potential, outlined in a recent publication (Nat. Chem., 2024. https://doi.org/10.1038/s41557-023-01427-3), alongside TorchANI, to explore O-H fluids at 1000 K and 1 GPa. The simula…
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Hello, may I ask why the data file I generated contains 0 (S) and its mass is 0.4? And how I can genrate C-S-H model without O(S).
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Hi,
Considering that all of the PW-based DFT codes using the same theorem framework and most of the keyworks/tags used in their input files have the same / similar meanings, so I think should we …
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### Python version
Python 3.11.7
### Pymatgen version
Version: 2023.11.12
### Operating system version
Red Hat Enterprise Linux 8.8
### Current behavior
similar to #1995
```
vsh wavecar WAV…
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General calculation Fireworks such OptimizeFW cannot be chained. OptimizeFW doesn't use `WriteVaspStaticFromPrev` (or any kind of `WriteVasp*FromPrev`). This makes executing graphs such as the one bel…
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Sometimes the CONTCAR file gets created by VASP but is empty. Not a big problem since we are copying the file first but would be a helpful error message if something went wrong. We can validate the …