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aplowman / castep-parse

Input file writers and output file readers for the density functional theory code CASTEP.
Mozilla Public License 2.0
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Parse AIRSS `.res` files #5

Open janosh opened 2 years ago

janosh commented 2 years ago

Is there functionality in castep-parse to parse .res files? Specifically, I'm trying to extract the structure in SHELX format and data like pressure, volume, enthalpy, spin and symmetry.

janosh commented 2 years ago

Ah looks like https://github.com/zhubonan/airsspy does this. I guess this issue is too AIRSS specific for castep-parse then. Feel free to close.