aiidalab / aiidalab/aiidalab-qe
Gamma Point and Martyna-Tuckerman for molecules
Ouverte
enhancement
- Langage dominant
- Python
- Étoiles
- 33
- Forks
- 25
- Merge moyen
- 6 h 7 min
- PR mergées (30 j)
- 8
Description
With the merge of #834 ,
It is necessary to allow the option to
- Provide an option to the structure editor to create a cell size that full-fill the criteria for Martyna-Tuckerman correction
- Martyna-Tuckerman correction CheckBox (Only For Molecules)
- K-POINT{gamma} calculation instead of [1,1,1] [Modification of QeApp WorkChain]
-Check aiida-quantumespresso compatibility for new pw.x (>7.2) and K-POINT{gamma} calculation
-Check compatibility with other plugins
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