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tfgg updated
10 years ago
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If a CASTEP 19.1 generated magres-V1.0 with more than 100 atoms of the same type is being parsed, the import fails with the error message `Error parsing file : Input matrix is not symmetric `.
From m…
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I am planning a small change in the CASTEP binary checkpoint file format for the next release (25.1) in the handling of the force constant matrix, and I wanted to ensure that this will not generate pr…
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**Describe the reason for the request**
An update feature to automatically create `mrsimulator` `SpinSystem` objects from Gaussian and CASTEP outputs. The alternative, manually creating spin-system…
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I've just been going through the NMR analysis module and noticed the comment about the sign inconsistency across the two papers referenced. I'm not sure there _is_ a sign inconsistency between the pap…
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Is there functionality in `castep-parse` to parse [`.res` files](https://airss-docs.github.io/tutorials/examples/)? Specifically, I'm trying to extract the structure in SHELX format and data like pres…
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`.magres` files are output by both Quantum Espresso's GIPAW and CASTEP when NMR calculations are run. It would be great to have NOMAD be able to parse them.
A parser already exists in ASE, for refe…
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Crystvis can support magres in addition to other structural file formats. In particular it may contain information that can be displayed in crystvis (e.g. hyperfine coupling tensor as an ellipsoid). I…
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Have Effmass interface with pymatgen. This should enable effmass to work with the various codes that pymatgen can parse (which doesn't include Castep, hence separate issue #24). I think this would fix…