-
**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
5 months ago
-
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…
-
### 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 …
-
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…
-
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…
-
## Reason
Integration of harmonic, or quasi-harmonic, acceleration or velocity time histories can result in displacements that exhibit an unrealistic deviation from a particle's initial position over…
-
```
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
-
@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…
-
## *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…
-
In $MESA_DIR/star/private/rotation_mixing_info.f90, lines 595-596, the total Brunt and Brunt composition term are calculated again. I was wondering if it would be equivalent to simply replace those li…