Adam J. Jackson
Adam J. Jackson
**Describe the bug** The Abins algorithm caches some of its results and will attempt to re-use them if a similar calculation is run. An intended use-case of this is to...
It's fairly straightforward for AIIDA users to export its native BandsData object at JSON. We could support these files as input for band/DOS data, allowing AIIDA users to plot with...
It is regrettably necessary to include logic in multiple parts of Sumo to deal with differences in supported features between atomistic codes. It is quite easy to make a mistake...
VASP can calculate frequency-dependent dielectric functions within the random-phase approximation using ALGO=CHI. This doesn't seem to be recognised in Pymatgen so it may be simpler to add a special XML...
Running tests with Python 3.7 gives lots of ``` DeprecationWarning: Use of .. or absolute path in a resource path is not allowed and will raise exceptions in a future...
### Summary of discussion with @utf and @scanlond based on user feedback. - Users can get confusing/incorrect results when using kgen with a non-primitive _POSCAR_ - kgen warns that results...
Originally posted in #25 by @obaica >  > ...If the distance between the two high symmetry points is very close, the following problem will occur in...
**Description of work.** Addresses #34341 : the DMOL3 parser currently scrambles the eigenvector matrix when the data takes more than one block of 9 columns to present. (i.e. when more...
**Description of work.** Abins reads data from ab-initio vibration/phonon calculations in a variety of formats, including .phonon files from CASTEP. The inbuilt CASTEP parser makes the unsafe assumption that Gamma-points...
A little floating axis gizmo would help keep track of images with different projections.