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**Describe the feature**
Build a quasi-harmonic workflow on top of the EOS Maker.
- [ ] Reuse equation of state maker
- [ ] Adapt the optimizations to constant volume runs with flexible lattice…
JaGeo updated
4 months ago
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### Email (Optional)
_No response_
### Problem
Some of the workflows / tasks defined in matcalc and atomate2 for ML interatomic potentials are nearly identical. Part of this is because the initial …
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When testing some Quasi harmonic approximation calculations from the examples, I seem to have come across some type of compiling error possibly. In something like `/example/Al-QHA` I'll try to run `ph…
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1. lets use rdf/turtle and allow for inference steps so we can expect more from the reader
2. very good, so lets use shorter prefixes and be terse. lets first start by quoting the poem and then usi…
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```
Implement orientation averaging using quadrature over sphere surface,
according to ideas of Antti Penttila.
```
Original issue reported on code.google.com by `yurkin` on 24 Dec 2008 at 7:16
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Hi developers,
I recently read an study of vibrational cluster expansion. DOI: 10.1103/PhysRevB.88.214111.
I have some questions about this article:
1. This article contains an initial structur…
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@jagot suggested Condon–Shortley:
> If you choose Condon–Shortley (which is commonly used by physicists), you could employ https://github.com/Jutho/WignerSymbols.jl for exact angular integrals. Thi…
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Hello Edwin and Ryo, I hope you are doing well.
I am Samarth Sriram (working with Prof. Avik Dutt), we met on zoom last December. I was recently looking at your code for the chi-2 QD3WM case and I…
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## *Repository Creation Request*
Use this to get your experiment repository created or updated on GitHub under Virtual Labs organization.
1. #### Coordinating Institute: IIIT-H
2. #### Approve…
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Hello Drew! I'm working on calculating the modal heat flux including anharmonic contribution. However, when I referred to the source file of `modecode/lammps/compute_mode_heatflux.cpp`, I found that t…