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Currently the SAD guess is read from 2 files:
- The basis set file in DALTON format (I believe) in `O.bas`
- The atomic density in `O.dens`
The two can be unified into a single JSON file `O.json` t…
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Hi there,
First, thank you for developing the Silicone tool! I and colleagues here in Canada (Environment and Climate Change Canada, and the Ouranos Consortium for Regional Climatology) are workin…
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**For which schema is a change/update being suggested?**
I'm not sure which schema would be appropriate here
**What should the change/update be?**
I would like to add a new field that indica…
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Our next meeting is on Feb 22 and we'll be meeting at
**Times:** Amsterdam - 10 PM, London - 9 PM, USA (New York) - 4 PM, Sydney - 8 AM (23rd of Feb)
**Zoom link:** https://uni-sydney.zoom.us/j/…
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So, this issue is mainly a TODO list for myself and to announce some of the future plans for upgrading SHARPpy's parcel lifting routines. One of the key things that has been said by users is that the…
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Hi @lpatiny . What we'd love to do is this:
1) Post data about a chemical reaction we've done to a public folder. This would include everything your ELN would need to show the reaction in question (g…
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Hi all!
For my project, I wish to describe the protein-ligand interactions between Mur Ligase and a known inhibitor, and hopefully, use this information to modify the molecule to extend its spectr…
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### What should we add?
I would like something like this to added in quant_info and estimator. It will then allow us to build observables from projectors instead of just Pauli operators
```p…
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Hello,
I successfully compiled Vina-GPU 2.1 on my Linux server and ran the docking for the test case receptor and ligand, but when I ran it for my interested receptor (2b6g_Protein_Model_1H.pdbqt) …
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This thread collects declaration of participation to the [Ten Years Reproducibility Challenge](https://rescience.github.io/ten-years/). You can add your own declaration by adding the article your targ…