Sphinx workflow new#195
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prabhath-c wants to merge 14 commits into
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JNmpi
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Jun 29, 2026
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Thanks! Please consider the two suggestions below. The code is then ready for merge.
| "1 1 1" # Optional[list] = None # Gamma-centred mesh e.g. [4, 4, 4]; None → 1x1x1 | ||
| class InputSCF: | ||
| """ | ||
| Basic inputs for a static (SCF) DFT calculation. |
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change to:
Basic inputs for a (SCF) DFT calculation.
-> applies to any type of SCF DFT (static, relax, MD)
| energy_cutoff: float = 400.0 | ||
| smearing_type: Literal["gaussian", "methfessel-paxton", "fermi-dirac"] = "gaussian" | ||
| smearing_width: float = 0.2 | ||
| smearing_order: int = 1 |
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Make it
smearing_order: Optional[int] = None
-> most smearing methods don't have this parameter (e.g. gaussian which is chosen here as default)
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