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## Highest Priority
- [x] Write dynamics tutorial code (@ajjackson ?)
- [x] Format and expand dynamics tutorial ( @lucydot )
- [x] Update electronic structure tutorial (@pietrodelugas ?)
- [x] S…
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I made the diagrams for the site using mermaid.io in simple markdown to generate SVG.
## versionHistory.svg
Diagram of relationships among the versions of *Frankenstein* in the Variorum. [![](ht…
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In https://github.com/pyiron/atomistics/pull/123 the LAMMPS output for calc_static() defines the output energy as `energy`. This equals the potential energy calculated by calc_md(). We should address …
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Last issue/PR of the night, I promise! :)
I've recently needed to compare electronic band structures computed from the same structures/materials but with slightly different methods (e.g., VASP vers…
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Hello,
your idea to create an educational version of a DFT solver is great and so is your
style of coding and the explanations in the code!
Did you follow any literature when programming the code…
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#### from @ml-evs: Please add a comment with any new suggestions, but also feel free to edit this table
| Database | Contacted | Positive response? |
|:-------------|:--------------:|:-----------…
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Hi,
Very nice code! I am a beginner at running CVT and your code really makes things easier.
I would like to compute the CVT recrossing transmission coefficient in reactions that involve transition…
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reported by: @CloudyLex
```
Title:
R-matrix electron-impact excitation data for the Be-like iso-electronic sequence
Authors:
Fernández-Menchero, L.; Del Zanna, G.; Badnell, N. R.
Affiliation:
AA…
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I would like to start a discussion about how to handle the outputs in cases where the generated output files have very large size. To be more explicit, I am mainly referring to long MD simulations wit…
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To Whom It May Concern,
Please find the enclosed [link](https://github.com/veritas496/dflow101_electronic-structure-cal_VASP) for my dflow proposal.
This project is for electronic structure calc…