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I am trying to query the COD by formula. While I can execute the example in the wiki, I cannot run the following query.
```
select file from data where formula="Li"
```
Basically replacing the…
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In collaboration with @henry-wu, a workflow is developed to contribute computed diffusivities of e.g. Au in Cu, and link the data to the perfect solvent structure in MP.
_Pre-processing_:
- The abstr…
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Hi,
I am able to download CIF files from material project and convert them to POSCAR. When I drag them to VESTA, original CIF file shows the structure but I cannot see the structure by using transf…
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Hello,
I hope this is an appropriate place to ask.
I can see that 3Dmol's volume class has a 'vasp' option, and there are some references to POSCAR files in the code too, but I can't find docume…
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## System
- Pymatgen version: pymatgen (4.3.0)
- Python version: Python 2.7.6
- OS version: Ubuntu 14.04.4 LTS
## Summary
- I am trying to find possible non-equivalent interstitial positions in TiBe12…
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When reporting bugs/issues, please supply the following information. If
this is a feature request, please simply state the requested feature.
## System
* Pymatgen version: pymatgen-2017.8.16
*…
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The application of the anion energy correction is extremely inconsistent when correct_peroxide=True, making it very difficult to tell what is going on.
The correction applied by AnionCorrection dep…
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## System
- Pymatgen version: master branch
- Python version: 3.5
- OS version: ubuntu 16.04
## Summary
- difference in gap of about 0.27 for Silicon(NEDOS=601 in INCAR)
- the value reported by Ban…
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Since i dont have much experience doing the building stuff, could someone explain:
- The drawbacks in the design of the current builder in pymatpro
- what new features(other than mpi support an…
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We currently `nohup ./bash_script &`. But the resulting nohup.out file is messy with long error messages (e.g., has full json lines) and extraneous errors we don't care about (e.g., no atomic mv). As …