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Currently, when resolving output references, the full output of a previous job is queried from the database, even if only a small amount of the document is needed. For example, when executing the foll…
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At the moment, our tasks and workflows are simply re-implementations of vasp sets from pymatgen (and by extension atomate). This issue outlines a to-do list of writing all sets in Simmate.
Because …
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**Is your feature request related to a problem? Please describe.**
Not a problem, just added flexibility.
**Describe the solution you'd like**
Something along the lines of the input of QE, or rat…
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Currently our `file` entry type has a 1-to-1 mapping with a file on disk, however there are many cases where databases serve archive files that aggregate data on multiple structures. I would like to b…
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Hi
I'm currently trying to plot bandstructures of compounds that have at least 3 branches in their HighSymmKPath. Your code relies on the fact that you have only one branch and that the highSymmetry…
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Dear Sir,
I have run successfully the given example of symmetrization for Fe in wannierberrie. But I am confused with making such npz files for any material. Can you guide me with this issue please w…
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**Describe the bug**
I am running the example of Using atomate2 with FireWorks
```
from fireworks import LaunchPad
from atomate2.vasp.flows.core import RelaxBandStructureMaker
from atomate2.vasp.…
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Hello,
Thanks to the group for the code. I have tried to derive DOS of the 3Dexample in just one direction (here G-N). I changed the ctl code and remove the other symmetry points except for G and N.…
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When doing a fine phonon bandstructure calculation (specifying the path and then doing continuations with increasingly small PHONON_FINE_KPOINT_PATH_SPACING), there is a slightly weird behaviour with …
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@janosh @munrojm
I am not sure the issue is pymatgen related or emmet-related.
The following code fails as the BandstructureSymmline cannot be converted to a serializable json....
```Python
from…