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I just tried running the `eos` `WorkGraph` from `workgraph_collections` and ended up passing a `StructureData` where an `Atoms` object should have been passed. The traceback I got (see below) was a bi…
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Hello. I am looking to generate CBED simulations where I create a synthetic atom which atomic potential is the weighted average of two different atoms. I have look at both ASE and abTEM documentation …
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**Is your feature request related to a problem? Please describe.**
It is a common problem we run across internally that we wish to train models on partial datasets which are kept in separate files as…
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### Nycta Alphas
Spawns are perfect.
### Nycta Rex
Spawns are perfect.
### Nycta Imperator
Should consider removing from the Extinction snow biome.
![image](https://github.com/Decolla…
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### Nycta Alphas
Spawns seem decent for now.
![image](https://github.com/Decollates/MOD-ARK-Nyctatyrannus/assets/44717221/43660c89-f8c8-4c34-a1ad-ac6c71d8eafa)
### Nycta Rex
Spawns are perf…
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Hi,
It seems like ase has updated their EspressoProfile. The current implementation in asimtools doesn't work anymore.
The current implementation:
```python
def load_espresso_profile(calc_para…
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I've already seen this error quite a few times. It happens with moderately large to very large datasets and simply changing the train/valid/test sizes by a tiny bit fixes it
```
Traceback (most re…
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Hi @mostaphaRoudsari ,
The workflow for ASE has two additional dependencies in the form of a binary file and a dll. Is there a specific location where they should be placed ? I don't think src and us…
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This is how ASE calls calculators to get properties:
```
def get_property(self, name, atoms=None, allow_calculation=True):
if name not in self.implemented_properties:
rai…
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Currently the constructor of the `StructureData` still has e.g. the `ase` input to initialize an instance from an ASE `Atoms` object:
https://github.com/aiidateam/aiida-atomistic/blob/1af101e382920…