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While writing the blog post about outreachy's different communities I wanted to access the different FAQs to get a better insight and be able to describe the topic with my own words but I found out so…
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We need to decide what molecules to include in the first version of the dataset. Here is the current proposal based on the most recent meeting.
- Enamine building blocks
- The full set is much …
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#### Issue description
Hello,
first thanks for the wonderful notebook "Quantum transfer learning". It is really amazing.
I tried it and it works quite fine, when using `dev = qml.device('default…
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**Submitting author:** @a-ws-m (Alexander Moriarty)
**Repository:** https://github.com/a-ws-m/unlockNN/
**Branch with paper.md** (empty if default branch):
**Version:** v2.0.2
**Editor:** @osorensen
…
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As of right now, all vignettes are on the `devel` branch and the automatic builds work. I am working my way through the vignettes, trying to pseudo-finalize them. DTH if you could please review thes…
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### Environment
- **Qiskit Nature version**: `main` branch (did not try release)
- **Python version**: 3.6
- **Operating system**: Linux
### What is happening?
In #432 I was asked had I tried w…
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### What institution are you from?
GCST
### Description of the problem
I have been tracing down a possible parallelization error. It seems that when the HEMCO SoilNox extension is on we get slig…
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I'm trying to convert a PDB structure of myosin from an MD simulation into a pqr file. When using the web server online, I am able to successfully convert it, however using the command line interface…
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Hi,
for DFT calculations with QCxMS it would be nice to allow for different grid settings in the qcxms.in settings file.
Reason, the DFT grid size controls accuracy, but also speed.
So for speed…