v0.6.3

Andrew-S-Rosen released this 30 Jan 19:21

· 978 commits to main since this release

[0.6.3]

Added

Added phonon job for MLPs
Added an ASE relax job recipe for ONETEP
Added a non-SCF job for Quantum Espresso
Added a DOS job for Quantum Espresso
Added a DOS flow for Quantum Espresso

Changed

Redesigned the common_phonon_flow to accept new keyword arguments that enable symmetry reduction. A pre-relaxation step is now also carried out by default.

Fixed

Ensures the "restart" keyword argument is not set when a SciPy optimizer is used
Fixed the ONETEP_CMD setting to be str instead of Path when used to instantiate the calculator
Quantum Espresso restarts are now disabled between steps in ASE relaxations
Various bug fixes for the Espresso grid_phonon_flow
Fixed redundant Structure info in the RunSchema

Assets 2