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Since going with atomic design pattern is a good idea, I want to create multiple atoms molecules for the project. later in organisms, template and pages we can just make use of various versions of ato…
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### Describe the bug
[nupdown_v20240528.zip](https://github.com/deepmodeling/abacus-develop/files/15465363/nupdown_v20240528.zip)
I perform a constraint calculation by using "nupdown=6" parameter w…
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I tried your library, thank you for developing it, looks interesting.
One issue i found is that sometimes `String.to_existing_atom` will fail and we would loose some keys, i think we need to handl…
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Hi,
I encountered an issue when using reduce2 to add hydrogens to my protein. Some amino acids have an extra hydrogen atom added to their amide bonds, which caused problems in my subsequent protein …
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I am trying to build a geometry for which I would like to have zero orbitals associated to certain atoms. Can it be done?
As far as I can see, I get at least one orbital associated to an atom:
```py…
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Hi all,
I have a question regarding function [mmtbx.model.model.get_specific_ion_radius](https://github.com/cctbx/cctbx_project/blob/865e8e3e193df6a8e6ea5f1c36080a7ab8d26d81/mmtbx/model/model.py#L…
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Vorige sprint gingen wij verder met een al bestaand project van de tweede jaars.
Zij maakte gebruik van Atomic Design
- Atoms
- Molecules
- Organisms
Ik wil kijken hoe ik dit eigen maak met deze sp…
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We've caught an issue with the quiz atoms where the label is no longer full width.
Its a bigger issue than it looks as Atoms-Rendering is overriding the source styles quite significantly.
This issu…
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### What new feature would you like to see?
This aim to implement a unique hash that could be used to identify calculations. The hash should depends on things like:
1. The job being ran.
2. Rou…
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Hello,
I would like to please ask if there is any way to modify the structure using an atom in the biotite? I know that the data of individual atoms can be accessed via indexing. For example, if I …