quacc – The Quantum Accelerator

[0.5.1]

Added

• Adds a new ase_relax_job for ORCA
• Adds a new relax_job and post_processing_job for Quantum Espresso
• quacc.wflow_tools.customizers.strip_decorator and quacc.wflow_tools.customizers.redecorate are imported in the base __init__.py for easy user access
• The CLI now has color

Changed

• The test suite's SCRATCH_DIR and RESULTS_DIR are now fixed to a given location
• The default Espresso preset has been changed to "sssp_1.3.0_pbe_efficiency"
• To remove calculator defaults entirely, quacc.Remove is recommended in place of None
• The quacc.wflow_tools.customizers.strip_decorator function is recommended instead of calling .__wrapped__

Fixed

• Fixed Dask subflows that were calling .compute()
• Fixed various bugs in the Espresso calculator and recipes