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greetings,
I would like to please ask some help with the following issue: suppose one is given a molecule with geometry R, and wishes to compute the gradients of integrals (overlap,hcore,eri) an…
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### What would you like to report?
I find myself in the impossibility to run the `quacc.recipes.espresso.phonons.grid_phonon_flow` with custom decorators by doing:
``` python
grid_phonon_decora…
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In Arch Linux RFC16, Arch Linux decided to use the SPDX license identifier in PKGBUILDs.[^1] The Packaging Guideline on Arch Wiki has been updated.[^2]
[^1]: https://gitlab.archlinux.org/archlinux/…
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### 问题类型 / Type of issues
* 其它 / other
### 受影响的软件包 / Affected packages
* [ ] freeradius-client ()
* [x] fsharp () #2326
* [ ] libpcl ()
* [X] flipclock (@AlynxZhou)
* [X] gnome-shell-exte…
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Dear all developers or users:
Nonrad is a very powerful code. However, as I am a beginner with nonrad, I had some problems repeating the developer's tutorial.
As a rookie I have tried to repeat …
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A few lines in `PhBaseWorkChain` added recently are not covered by the test suite and have some typos.
The following:
https://github.com/aiidateam/aiida-quantumespresso/blob/b517686df8cd33765ef12cbf…
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http://jdftx.org/EphMatrixElements.html
For a spin polarized system, what changes should I make in the WannierEph.py script to plot the Eliashberg spectral function?
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I use Phoebe to calculate band structure of 3C-SiC,but it is inconsistent with phonopy. I tried to use QE's force constant (sic444.fc), phonopy's force constant (FORCE CONSTANT.hdf5) and phono3py's …
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### Details about the quacc environment
- **quacc version**: 0.6.1
- **Python version**: 3.11
### What is the issue?
While the Espresso `grid_phonon_flow` runs locally and via Covalent, it…
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**Submitting author:** @kbspooner (Kieran B. Spooner)
**Repository:** https://github.com/SMTG-Bham/ThermoParser
**Branch with paper.md** (empty if default branch): joss-paper
**Version:** 3.0.0
**Edit…