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I am trying to generate .cube files using the output of `qcengine.compute()`:
```python
results = qcengine.compute(...)
wfn_dict = results.wavefunction.dict()
```
The issue is that `wfn_dic…
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At the moment, bond orders are force to be integer because they are stored in the same array containing the atomic indices. This can be fixed easily with a structured data type: `np.dtype("int, int, f…
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ATM the [Molecule](https://github.com/MolSSI/MMElemental/blob/bdb389d6abd7b38dd22dda749af66adfa949b15e/mmelemental/models/molecule/mm_molecule.py#L45) model stores atomic information for a single fra…
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Dataset tracking and management for:
OpenFF Fragmenter Validation 1.0
Status updates and discussion on this dataset will take place here.
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**Is your feature request related to a problem? Please describe.**
I am taking the results of QCEngine calculations and using them to compute thermodynamic properties. Would QCElemental be a good hom…
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Hi folks,
please have a look at the following code snippet:
```
import qcportal as ptl
import cmiles
qc_client = ptl.FractalClient("https://api.qcarchive.molssi.org:443/")
ds = qc…
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I recently came across the parallel "Jumbo converters" in [ioChem-BD](https://docs.iochem-bd.org/en/latest/conversion-cml.html) for quantum chemistry code outputs to CML ([Java codebase](https://gitla…
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**Is your feature request related to a problem? Please describe.**
As I've worked through compute implementations of single point calculations and the optimization procedures in `qcengine` I've fou…
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I don't have a license...
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First of all: Thanks for this project. I am the developer of another python-based tool for downloading data from the "old" EMSL ([look4bas](https://github.com/mfherbst/look4bas)), which was mainly dri…