Jonathan Yates

Issue reading castep's lattice_abc

3

Line 81 of io/castep.py is `lengths_and_angles = lattice_abc[1:]` This causes an error, I think the correct line is `lengths_and_angles = lattice_abc` This is the section of code which reads a...

Automatic k-point grid generation

1

@jimustafa wrote "Is it possible to just use the mp_grid parameter to generate the kpoints for the NNKP file and internally? Having both the mp_grid and kpoints seems redundant, but...

Update memory estimate

1

We need to update the memory estimate to cope with the new arrays added with preconditioning

Code Documentation

4

From the discussion a proposal is to keep the user guide up to date - as a list of input parameters, functionality, specification of input and output files. It was...

Reported failure whereby for a calculation of symmetry adapted MLWF in NiO2 the calculation aborts with a error of the form: ERROR: unitariety of final U 4 1 2 (-2.554726780934586E-005,2.592873718249493E-011)...

At the moment there is no memory estimate for postw90.

Sync Contributing.md with the (more recent) Wiki page - and delete the Wiki page (updating the links)

Complete the following section on the wiki https://github.com/optados-developers/optados/wiki/Making-A-Release