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Our JSON QCSchema implementation is a bit outdated and incomplete, despite significant efforts to get this to work. (I appreciate all the hard work that has been done.)
The two main problems are:
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| software | pydantic v1 only (API v1) [^1] | pydantic v1/v2 tolerant (API v1) | pydantic v2 only (API v2) |
|-----------------------|---------------------------|-------------------…
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### Describe the bug
When running GFNFF in the public QCArchive via QCEngine we have hit some errors but we unable to view the error message as creating the QCElemental atomic result seems to raise a…
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I looked at the specifications of the QCSchema at https://molssi-qc-schema.readthedocs.io/en/latest/auto_topology.html and noticed that I cannot pass lattice parameters or the systems periodicity with…
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Is there a way to represent periodic systems? I searched the documentation but couldn't find anything. If not, is there interest in adding this?
It seems the minimum is to add a key "box_vectors…
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### Environment
- **Qiskit Nature version**: 0.7.2
- **Python version**: 3.11.5
- **Operating system**: Linux
### What is happening?
### Summary
The [`get_overlap_ab_from_qcschema`](https://gi…
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I'm planning to create a QCSchema implementation which can be used easier with compiled languages. But before I set out to reinvent the wheel, does anyone know about an existing C-compatible QCSchema …
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QCSchema lags behind what's actually implemented AND DOCUMENTED in QCElemental. The QCSchema docs are where people look for info, so this creates a misleading impression about what QCSchema is/does in…
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We should consider supporting the NOMAD databases JSON format. There are several advantages to this format, mostly its native interoperability with the NOMAD database and the large number of parsers a…
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Using 080dba6, this input, which doesn't produce any wavefunction data,
```python
import json
import numpy as np
import psi4
import qcelemental as qcel
bohr2ang = qcel.constants.bohr2ang…