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## Description
Improve API and tests and code utilities of the existing Model Hamiltonian package.
## :books: Package Description and Impact
In many cases, the true many-electron Hamiltonian is …
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This bug is in the latest released version of DeepChem (2.8.0).
The ExponentialDecay learning rate scheduler is mis-implemented in the code for TensorFlow. The platform-specific learning rate sched…
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Developing a categorization of journals that publish software papers (building on existing work), and case studies of alternative publishing mechanisms that have been shown to improve software discove…
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## 🚀 Feature
Nearest-neighbor search with Ball Query under periodic boundary conditions. #1012 is more open-ended, but related.
## Motivation
[Force fields](https://en.wikipedia.org/wiki/Force_fi…
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Hello! I've just recently started playing around with speedyweather and I love it, definitely so far accomplishing its goals of being easy to use compared to other models I have experience with.
I'…
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**Describe the bug**
Chem.MolToSmiles(mol, **rootedAtAtom**=pos)
when the parameter **rootedAtAtom** is greater than or equal to 20, the range error is reported.
**To Reproduce**
mol = Chem.Mo…
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I want to outline my goals for the webpage, both in terms of webpage content and webpage form. This is both for the motivational leverage to be gained (unfortunately, working on the website will almos…
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Browser & OS (see also https://www.whatismybrowser.com/): N/A:Windows
## Describe the bug
I'm getting `HTTPError: 504 Server Error: Gateway Time-out for url: https://zenodo.org/api/files/38a5a2f8-…
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Hi,
Thanks for this repo!
I am preparing to teach - for the first time - a full semester course for 1st year biosciences (biology) students at the University of Oslo this fall. I wrote about it …
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(Links below will open the PDF with the Google Docs viewer. Default GitHub behavior would be to download the file instead.)
**Article file diff**, using `latexdiff`
[revised_manuscript_marked_up.…