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[Quickstart](https://github.com/mosdef-hub/foyer/blob/main/docs/source/getting_started/quickstart.rst#quickstart) example fails / is wrong / outdated :
`mol = parmed.load("ethane.pdb")` - not `load…
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I've noticed that there are some atoms without labels, so I would make these improvements to debugging:
1. the `baseValueAtom` is internal in fieldAtom
I would mark it as `debugPrivate = true`
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The paper looks nice. I have only a few comments:
- This code implements hybrid kMC/MD simulations by combining the new kMC code with the LAMMPS MD engine. The concepts reminds me a bit that of py-MC…
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There probably shouldn't be a space in the string " image":
https://github.com/mphowardlab/lammpsio/blob/d04d5dc93e14f06daa3a3e85fab80993e1c074b4/src/lammpsio/dump.py#L326
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This is an open issue where you can comment and add resources that might come in handy for NaNoGenMo.
NOTE: at some point I will turn this into a more organized document, probably on the [wiki for th…
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This issue is intended as a place for me to share the results of my investigation and discuss the findings. I am working on this as part of my Google Summer of Code (GSoC) project.
As part of my GS…
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_ToDo: determine phd focus and scope_
Phd Funding project: https://www.tudelft.nl/en/2020/tu-delft/eur33m-research-funding-to-establish-trust-in-the-internet-economy
Duration: 1 Sep 2023 - 1 sep 2…
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I am working on the modification of the Hamiltonian matrix, corresponding to a molecular junction using the sisl tool; with the aim to shift the eigenvalues and re-calculate the transmission spectrum …
SanRG updated
2 months ago
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With reference to the Address Book example outlined in https://github.com/dwyl/phoenix-ecto-append-only-log-example/issues/27 we want to pursue **Option 3** which is having an `address_history` table …
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The CI passes no problem. But if I build the cookbook locally, the linter is failing.
```
(base) davidetisi@MacBook-Pro-di-Davide-2:~/Documents/Work/Software/software-cookbook$ nox -e lint
nox > …