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TODO:
- [x] Create a single ingestion package for all features
- [x] Bring experimental features (DO178C and ARP4754) to main and merge properly
- [x] Test all features
- [ ] Write evaluation on …
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The new ase release break some example notebooks. The ase dependency comes from one roy dataset (see https://github.com/scikit-learn-contrib/scikit-matter/blob/bc76938d481fe41a7279b5d79ce07ae6671924e5…
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Not sure if this works connecting to Sybase ASE BD at port 4100
Report loaded successfully
Database Login done
Exception: Failed to open the connection.
Failed to open the connection.
Report 14…
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Since recent firmware upgrade to Samsung Galaxy Buds2 Pro (to version R510XXU0AXC2 Jun 2024), simultaneous input + output doesn't work, as the device replies with Unspecified Error to ASE Enable comma…
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I am trying to use the Simple-DFTD3 module but I am seeing disagreements between the ASE DFTD3 implementation and Simple-DFTD3. Importantly, ASE DFTD3 agrees with VASP but Simple-DFTD3 does not as a …
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```python
from aiida import orm, load_profile
load_profile()
from aiida_atomistic.data.structure import StructureData
properties_dict = {
"cell":{"value":[[3.5, 0.0, 0.0], [0.0, 3.5, 0.…
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### Describe the bug
I'm performing the computation of structure relaxation of Ethanol by ASE-ABACUS and ABACUS. I use the following script `model.py` and `relax.py` to create model of Ethanol and do…
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Can this be used for .ASE import also for DOOMIII models?
I tested ofcourse but only get errors, so i presume its not al same the .ASE format?
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In the the v3.23 release ASE has changed how the file-based calculators are interfaced. In general, that means there's less to do in `wfl` as users can provide an [ase configuration file](https://wiki…
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Hello, for the demonstration code from https://openkim.org/doc/usage/using-models/#ASE :
~~~
#!/usr/bin/env python3
# Cohesive energy calculation for fcc aluminum with query to openkim.org for lat…