quacc – The Quantum Accelerator

[0.9.0]

Added

• The RESULTS_DIR and SCRATCH_DIR settings can now be relative paths, if desired

Changed

• The default RESULTS_DIR is now Path() (relative) instead of Path.cwd() (absolute)
• Failed calculations are now stored in a failed-quacc-12345- directory to distinguish these tasks from the running tasks in tmp-quacc-12345-
• The output schema is now written to a serialized JSON file instead of pickle for security and ease-of-use reasons. It can be rehydrated via loadfn("quacc_results.json.gz") where loadfn is from monty.serialization import loadfn
• The fmax attribute was moved from the base level to the parameters_opt section since it is an input parameter

Fixed

• File shuttling after a completed calculation is now faster since we simply rename the directory instead of moving each individual file

What's Changed

• Bump pymatgen-analysis-defects from 2024.4.23 to 2024.5.11 by @dependabot in https://github.com/Quantum-Accelerators/quacc/pull/2135
• Slight cleanup of QMOF recipe by @Andrew-S-Rosen in https://github.com/Quantum-Accelerators/quacc/pull/2136
• Clean up customize_funcs by @Andrew-S-Rosen in https://github.com/Quantum-Accelerators/quacc/pull/2137
• Clean up of Espresso flow internals by @Andrew-S-Rosen in https://github.com/Quantum-Accelerators/quacc/pull/2140
• Bump prefect from 2.18.3 to 2.19.0 by @dependabot in https://github.com/Quantum-Accelerators/quacc/pull/2143
• Bump maggma from 0.66.0 to 0.67.0 by @dependabot in https://github.com/Quantum-Accelerators/quacc/pull/2142
• Update pyproject.toml by @Andrew-S-Rosen in https://github.com/Quantum-Accelerators/quacc/pull/2144
• Update settings.md by @Andrew-S-Rosen in https://github.com/Quantum-Accelerators/quacc/pull/2148
• Update sella by @Andrew-S-Rosen in https://github.com/Quantum-Accelerators/quacc/pull/2149
• Store failed calculations with a dedicated naming scheme by @Andrew-S-Rosen in https://github.com/Quantum-Accelerators/quacc/pull/2151
• Bump parsl[monitoring] from 2024.5.6 to 2024.5.13 by @dependabot in https://github.com/Quantum-Accelerators/quacc/pull/2153
• Bump monty from 2024.4.17 to 2024.5.15 by @dependabot in https://github.com/Quantum-Accelerators/quacc/pull/2154
• Bump sella by @Andrew-S-Rosen in https://github.com/Quantum-Accelerators/quacc/pull/2157
• [BREAKING] Write out results to JSON instead of pickle by @Andrew-S-Rosen in https://github.com/Quantum-Accelerators/quacc/pull/2025
• Update fmax in schema by @Andrew-S-Rosen in https://github.com/Quantum-Accelerators/quacc/pull/2158
• Update install.md by @Andrew-S-Rosen in https://github.com/Quantum-Accelerators/quacc/pull/2161
• Bump dask[distributed] from 2024.5.0 to 2024.5.1 by @dependabot in https://github.com/Quantum-Accelerators/quacc/pull/2164
• Bump prefect[dask] from 2.19.0 to 2.19.1 by @dependabot in https://github.com/Quantum-Accelerators/quacc/pull/2165
• Remove restriction on absolute paths for RESULTS and SCRATCH directories by @Andrew-S-Rosen in https://github.com/Quantum-Accelerators/quacc/pull/2160
• Move imports for defects by @Andrew-S-Rosen in https://github.com/Quantum-Accelerators/quacc/pull/2169
• Update phonopy @requires by @Andrew-S-Rosen in https://github.com/Quantum-Accelerators/quacc/pull/2170
• Update psi4 @requires by @Andrew-S-Rosen in https://github.com/Quantum-Accelerators/quacc/pull/2171
• Update openbabel requires by @Andrew-S-Rosen in https://github.com/Quantum-Accelerators/quacc/pull/2172
• Update phonopy requires by @Andrew-S-Rosen in https://github.com/Quantum-Accelerators/quacc/pull/2173
• Bump parsl[monitoring] from 2024.5.13 to 2024.5.20 by @dependabot in https://github.com/Quantum-Accelerators/quacc/pull/2174
• Bump prefect[dask] from 2.19.1 to 2.19.2 by @dependabot in https://github.com/Quantum-Accelerators/quacc/pull/2175

Full Changelog: https://github.com/Quantum-Accelerators/quacc/compare/v0.8.0...v0.9.0