- Added quasi IRC recipes to ORCA and Q-Chem - Added frequency recipe to ORCA
Fixed
- Fixed various type hints - Improved performance for the common phonon flow - Improved performance for ideal gas thermo calculations
0.7.6
Fixed
- Fixed file extension for the optimizer trajectories, which should have been `.json` instead of `.pckl`
0.7.5
Changed
- Removed the `atoms_info` field from the `AtomsSchema` since this is already available in the database via Pymatgen's `MSONAtoms` serialization
0.7.4
Changed
- Only call `jsanitize` once before uploading to the `Store`
0.7.3
Added
- Added new Espresso recipes to perform electron-phonon calculations and Fourier interpolation of the phonon potential
Fixed
- Fixed potential issues with I/O settings and Espresso - Fixed passing of custom decorators in the Espresso `grid_phonon_flow`
0.7.2
Changed
- Calculator executable commands are now `str` type instead of `Path` - Removed `slowconv` from the default parameters of the ORCA recipes - The Q-Chem calculator now uses the TaskDoc from emmet in its `results` attribute
Fixed
- Fixed user setting of logger level - Fixed a glob-based issue with `copy_decompress_files`