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The main blocker of this feature is that the seekpath not yet support the kpath finding for all types of two-dimensional structures. Trace back to the discussion:
That implementation was not genera…
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The documentation for the PDD solver states that the output is provided as a nested dictionary. However, that is not correct: it is provided as a `State` object with the different keys accesible as at…
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We are doing some test here, and the `spacegroup.get_irreps_from_table(...)` routine only works for the K point in graphene, and not for the K'. I understand this is because the tables only have K and…
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**Describe the feature**
Spin-orbit (SO) is currently implemented as an 8-sized vector.
I'm guessing that it is actually a 4-sized vector for the real and imaginary parts, as the pyx codes do not …
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Hi for the third time today,
(Slightly long issue since the purpose is discussion, see **TL;DR** at the bottom)
I recently moved back to a Quantum ESPRESSO (QE) dominant workflow after using VAS…
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Hello pymatgen developers,
I've been examining the documentation for [`get_conventional_standard_structure`](https://pymatgen.org/pymatgen.symmetry.html#pymatgen.symmetry.analyzer.SpacegroupAnalyze…
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It's hard for newcomers to figure out how to do certain things in atomate.
Examples:
* the various "HSE" band structure options are not clear at all - some of them seem like they are going to do…
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The current app misses the possibility of treating properly Molecules and tricks have to be used in this case: the user has to override defaults and reduce k-point mesh accuracy to have only 1 k-point…
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This issue handles the discussions and decisions that are taken in order to offer the functionality to recover from critical errors, adjust a workchain course based on less severe warnings etc.
A f…
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## Description
Dear users
i am trying to calculate the structure of FeO, i run the calculation of response fuction.In the process of non-self calculation, the log file warning me wavefunction not …