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`
bottom = ase.io.read("Optimized-structure-20240506/Al2ZnS4-2dm-3208.vasp")
top = ase.io.read("Optimized-structure-20240506/MoS2-2dm-3150.vasp")
alg = CoincidenceAlgorithm(bottom, top)
results = …
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I was trying to parse a VASP calculation using the VaspDrone functionality of atomate2 and I encountered an error where the code is not able to read my POTCAR correctly. It is a binary CsCl structure …
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Apart from #64, I would also like to report wrong coefficients in `hexagonal`.
[Here](https://github.com/jochym/Elastic/blob/6117c9aeff8859a46860a34057e2f59c71c5a841/elastic/elastic.py#L221), we ha…
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### Details about the quacc environment
- **quacc version**: latest
- **Python version**: 3.11
### What is the issue?
When following the example for copying files like WAVECAR from previous dire…
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Dear developers
I am trying to reproduce the results for spin hall conductivity (SHC) & spin berry curvature of Pt as given in arXiv:1907.09788 (2019) using github example29.
I am using same Pt.…
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https://github.com/KVSlab/VaMPy/blob/6c6468a4d8fcda89c330c9b01cea253e1bd3c8c3/src/vampy/simulation/simulation_common.py#L31
I noticed that `print_mesh_summary` is not correct when running with MPI.…
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Make it easy to render our MOF data into a specific format.
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On Ubuntu 22.04.4 LTS, I tried to compile dftd4 `main` branch using intel oneapi/2024.2.0 and I noticed that the lapack package shipped with MKL cannot be used, so I must do the compilation as below:…
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### Details about the quacc environment
- **quacc version**: 0.6.11 and 0.6.10
- **Python version**: 3.9.18
### What is the issue?
I noticed this issue during the implementation of the nsc…
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I trying to load the spin-orbit coupling WAVCAR but failed. I got the following error message:
```py
Traceback (most recent call last):
File "/lustre/project/k1388/shafiq/CSLD-AMSET/install4/b…