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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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`.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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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…
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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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## Large usage MD codes
- [x] [LAMMPS + variants](https://github.com/UCL-ARC/hpc-spack/issues/44#issuecomment-2179076165): https://github.com/UCL-RITS/rcps-buildscripts/issues/575
- [ ] CP2K: https:/…
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@ladinesa @ndaelman-hu we can start parsing the k points into the `KMesh` method section. In order to not step in each others feet, I created a list to keep track of which one is parsed or not.
Met…
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MagresView 1 (generated and?) displayed numbered atom labels even for .magres files that did not contain them.
Best practice seems now include CIF crystallographic labels in the .magres files them…
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### Problem description
In **openbabel** Only one format is showing other `formats` are missing
 very old compilers cannot build QUIP, as we are using stuff that was not supported in `gfortran` say ~9 years ago. Makes sense. Is there an easy way to complain in the makef…