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I like the API for qcop and would love to use it as a common interface for energy, hessian, and structure calculations with [Sella](https://github.com/zadorlab/sella)/ASE, similar to the current geome…
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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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Many ase claculators use additional information of the `ase.Atoms` object, such as total charge, magnetic moment and other arbitrary properties from the `.info` and `.arrays` dict. There should be a s…
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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…
k00l3 updated
2 weeks ago
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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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```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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```c
struct Block {
be u16 Type;
be u32 BlockLength;
be u16 NameLength;
be char16 Name[NameLength];
if (Type == 1) {
char ColorSpace[4];
if (ColorSpace == "…
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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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I often need to change my timeline position between bottom and right, depending on the kind of ase file I'm working on. Because I cycle through ase files quite a lot, it'd be very helpful if there was…