Alex Ganose
Alex Ganose
Firstly, thank you for developing this package. I've found it exceptionally useful in my work. Have you considered published a short manuscript on quadpy so that i) it can be...
Projected band structures currently have the following issues: - Cryptic error messages when the projection string is not exactly as expected (e.g. incorrect number of projections, elements/orbitals don't exist, projections...
The default k-point path produced by `sumo-kgen` is not optimal. I think we should change the default path to the one produced by `--seekpath`. Does anyone have thoughts on this?
This would only apply to hybrid/meta-GGA band structures. In these calculations, there is usually a set of weighted k-points on a uniform mesh and a set of unweighted k-points along...
The output of CrystalNNFingerprint does not match up with the output of the CrystalNN class. For example the following code snippet: ```python import numpy as np from matminer.featurizers.site import CrystalNNFingerprint...
As discussed in https://github.com/materialsproject/fireworks/pull/407, detours and additions occur after mod_specs or update_specs are applied, meaning that any new Fireworks will not reflect the new specs. I think it makes more...
The `FWAction.propagate` option (see https://github.com/materialsproject/fireworks/pull/407) only takes effect if the FWAction is from the last Firetask in the Firework, otherwise it is ignored, due to the way FWActions are amalgamated....
Trying to run a hybrid calculation on a systems containing Lanthanide elements (specifically Dy and Er) I ran into an error: ``` internal error in SET_CORE_WF: core electrons incorrect ```...
Pymatgen has lists of common oxidation states. It would be interesting to say, eg “This material has X in a Y oxidation state, which is unusual.”
Firstly, thank you for your work developing this package - I've found it very useful in my projects. I've run into an issue where I need to use the `find_one_and_update`...