aiidalab / aiidalab/aiidalab-qe
🛠 Phonons with DFTP using ph.x
Aperta
enhancement
- Lingua principale
- Python
- Stelle
- 33
- Fork
- 25
- Merge medio
- 6h 7m
- PR unite (30g)
- 8
Descrizione
We are at the phase where the band structure workflow is close to publishable, it is then okay to move forward to have the property phonon dispersion and phonon DOS calculated using the qe-app.
It requires implement of:
- qe code setup widget to install and configure ph.x code automatically
- extending `QeAppWorkChain` that include the ph workchain.
- extending Bands widget for phonon dispersion.
- Band plot for phonons.
- Dos plot for phonons.
- submit widget integration with the new property.
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