v0.9.1: The "about time" release

[0.9.1]

Summary

This release coincides with ASE 3.23.0! No more needing to install ASE from master. The future is here!

Changelog

Changed

• No longer need to install master branch of ASE
• Modified Espresso and ONETEP settings to support new ASE profile features
• Removed nsteps from the OptSchema

PRs

• Update Optimizer.todict() call in ASE opt schema by @Andrew-S-Rosen in #2177
• Clean up import checks by @Andrew-S-Rosen in #2179
• Minor cleanup by @Andrew-S-Rosen in #2180
• Minor cleanup of newtonnet TS recipe by @Andrew-S-Rosen in #2181
• Remove unnecessary fixtures by @Andrew-S-Rosen in #2182
• Bump shakenbreak from 3.3.1 to 3.3.3 by @dependabot in #2155
• Bump monty from 2024.5.15 to 2024.5.24 by @dependabot in #2183
• Bump parsl[monitoring] from 2024.5.20 to 2024.5.27 by @dependabot in #2186
• Bump redun from 0.17.0 to 0.19.5 by @dependabot in #2185
• Bump pydantic from 2.7.1 to 2.7.2 by @dependabot in #2187
• Fix copy_files support with Parsl by @Andrew-S-Rosen in #1942
• Fix Parsl imports in test suite by @Andrew-S-Rosen in #2189
• Use command in OrcaProfile by @Andrew-S-Rosen in #2190
• Bump covalent from 0.234.1-rc.0 to 0.235.0rc0 by @dependabot in #2191
• Bump prefect[dask] from 2.19.2 to 2.19.3 by @dependabot in #2192
• Add support for new ASE profile format by @Andrew-S-Rosen in #2061
• Bump for ASE 3.23.0 by @Andrew-S-Rosen in #2195

Full Changelog: v0.9.0...v0.9.1

v0.9.0

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

Full Changelog: v0.8.0...v0.9.0

v0.8.0

[0.8.0]

Added

• Added a context handler, quacc.settings.change_settings, that can be used to modify global settings temporarily
• Added quacc.calculators.vasp.params.MPtoASEConverter to convert between Pymatgen- and Atomate2-style input parameters to ASE-compatabile parameters

Fixed

• Fixed copying of WAVECAR between steps of the QMOF recipes

Changed

• Overhauled the MP recipes to ensure better compatability with atomate2 workflows
• The workflow engine must be directly specified with WORKFLOW_ENGINE, as noted in the docs
• Changed VASP_MAG_CUTOFF from 0.05 to 0.02
• Removed the preset keyword argument from the QMOF recipes

Removed

• Removed the pmg_input_set keyword argument from the Vasp calculator

What's Changed

• Update Covalent by @Andrew-S-Rosen in #2111
• Don't pin python 3.13 by @Andrew-S-Rosen in #2113
• Update pyproject.toml to have a more specific ASE version by @Andrew-S-Rosen in #2112
• Fix copying of WAVECAR in QMOF recipes by @Andrew-S-Rosen in #2118
• Clean up module by @Andrew-S-Rosen in #2121
• Breaking: Don't try to auto-detect the workflow engine by @Andrew-S-Rosen in #2124
• Change VASP_MAG_CUTOFF from 0.05 to 0.02 by @Andrew-S-Rosen in #2125
• Remove warning from QMOF recipe by @Andrew-S-Rosen in #2126
• Add support for setting changes with a context handler by @Andrew-S-Rosen in #2127
• Fix the MLP tests by @Andrew-S-Rosen in #2120
• Remove unused test function by @Andrew-S-Rosen in #2130
• Increase robustness of MP settings by @Andrew-S-Rosen in #2123
• Add a small test by @Andrew-S-Rosen in #2133

Full Changelog: v0.7.8...v0.8.0

v0.7.8

[0.7.8]

Added

• Added support for Parsl "special" keyword arguments (e.g. timeout, parsl_resource_specification)

Fixed

• Fixed bug where the common phonon subflow would generate a Phonopy object based on the unrelaxed, rather than relaxed, structure
• Sped up the common phonon subflow by removing duplicate get_phonopy() calls

v0.7.7

[0.7.7]

Added

• 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

What's Changed

• More efficient thermo function by @Andrew-S-Rosen in #2021
• Clean up schemas by @Andrew-S-Rosen in #2022
• Remove double _ methods by @Andrew-S-Rosen in #2023
• Clean up schemas by @Andrew-S-Rosen in #2024
• Remove unnecessary PBC check by @Andrew-S-Rosen in #2026
• Add a sanity check before writing out results by @Andrew-S-Rosen in #2027
• Clean up Path.open lines by @Andrew-S-Rosen in #2030
• Trivial cleanup by @Andrew-S-Rosen in #2033
• Bump emmet-core from 0.82.1 to 0.82.2 by @dependabot in #2034
• Bump parsl[monitoring] from 2024.4.8 to 2024.4.15 by @dependabot in #2035
• Bump prefect from 2.17.1 to 2.18.0 by @dependabot in #2036
• Bump dask[distributed] from 2024.4.1 to 2024.4.2 by @dependabot in #2038
• Bump custodian from 2024.3.12 to 2024.4.18 by @dependabot in #2039
• Bump maggma from 0.64.1 to 0.65.0 by @dependabot in #2040
• Bump monty from 2024.3.31 to 2024.4.17 by @dependabot in #2037
• Remove unnecessary relax_cell kwarg from espresso base function by @Andrew-S-Rosen in #2043
• Trivial cleanup by @Andrew-S-Rosen in #2044
• Add perturbation-based quasi-IRC workflows for ORCA and Q-Chem by @espottesmith in #2042
• Phonopy: remove one get_phonopy v2 by @Andrew-S-Rosen in #2047

New Contributors

• @espottesmith made their first contribution in #2042

Full Changelog: v0.7.6...v0.7.7

v0.7.6

What's Changed

• [Espresso] support for in place outdir by @tomdemeyere in #1996
• Increase hackability of recipes by @Andrew-S-Rosen in #2017
• Delete src/quacc/calculators/vasp/presets/magmoms_MP.yaml by @Andrew-S-Rosen in #2018

Full Changelog: v0.7.5...v0.7.6

v0.7.5

Changelog

All notable changes to this project will be documented in this file.

The format is based on Keep a Changelog, and this project adheres to Semantic Versioning.

[0.7.5]

Fixed

• Fixed file extension for the optimizer trajectories, which should have been .json instead of .pckl

v0.7.4

[0.7.4]

Changed

• Only call jsanitize once before uploading to the Store

What's Changed

• Okay, I'll address the deepsource annoyance by @Andrew-S-Rosen in #1986
• Bump maggma from 0.63.4 to 0.64.0 by @dependabot in #1902
• Use uv for pip install by @Andrew-S-Rosen in #1792
• Remove unnecessary conda installs in test suite by @Andrew-S-Rosen in #1993
• Sourcery refactor by @Andrew-S-Rosen in #1995
• Clearer internal variable names by @Andrew-S-Rosen in #1994
• Only jsanitize before Store update and fix maggma 0.64.0 by @Andrew-S-Rosen in #1835

Full Changelog: v0.7.3...v0.7.4

v0.7.3

[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

What's Changed

• Issues with the grid_phonon_flow and custom decorators when using Parsl by @tomdemeyere in #1882
• Fix pytorch dep by @Andrew-S-Rosen in #1951
• Pre-commit fix by @Andrew-S-Rosen in #1954
• Bump typer[all] from 0.10.0 to 0.12.0 by @dependabot in #1957
• Bump emmet-core from 0.81.0 to 0.81.1 by @dependabot in #1958
• Bump prefect from 2.16.6 to 2.16.8 by @dependabot in #1961
• Bump parsl[monitoring] from 2024.3.18 to 2024.3.25 by @dependabot in #1960
• Bump phonopy from 2.22.0 to 2.22.1 by @dependabot in #1962
• Bump monty from 2024.2.26 to 2024.3.31 by @dependabot in #1963
• Make espresso outfiles/outdir water tight by @tomdemeyere in #1956
• pre-commit autoupdate by @pre-commit-ci in #1964
• Bump emmet-core from 0.81.1 to 0.82.0 by @dependabot in #1965
• Bump dask[distributed] from 2024.3.1 to 2024.4.0 by @dependabot in #1966
• Update recipes_intro.md by @Andrew-S-Rosen in #1967
• Better used of TypedDict by @Andrew-S-Rosen in #1968
• Clean up docstrings by @Andrew-S-Rosen in #1976
• Prevent concurrent processes snafu by @Andrew-S-Rosen in #1977
• Update typer by @Andrew-S-Rosen in #1979
• Better defaults for Espresso recipes by @tomdemeyere in #1955
• Bump typer from 0.12.1 to 0.12.2 by @dependabot in #1984
• Bump prefect from 2.16.8 to 2.16.9 by @dependabot in #1980
• Bump parsl[monitoring] from 2024.3.25 to 2024.4.1 by @dependabot in #1983
• Bump emmet-core from 0.82.0 to 0.82.1 by @dependabot in #1981
• Bump dask[distributed] from 2024.4.0 to 2024.4.1 by @dependabot in #1982
• Update phonons.py by @Andrew-S-Rosen in #1985
• Espresso: streamline file copying / additional recipes by @tomdemeyere in #1974

New Contributors

• @pre-commit-ci made their first contribution in #1964

Full Changelog: v0.7.2...v0.7.3

v0.7.2

[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

What's Changed

• Rename _base functions to be interpretable by @Andrew-S-Rosen in #1923
• Rename _base functions by @Andrew-S-Rosen in #1924
• Update logging in init.py by @Andrew-S-Rosen in #1926
• Use PESCalculator in m3gnet by @Andrew-S-Rosen in #1927
• Remove duplicate default_dtype by @Andrew-S-Rosen in #1928
• Sourcery autofixes by @Andrew-S-Rosen in #1930
• Log the calculation scratch and results directory by @Andrew-S-Rosen in #1932
• Update psi4 tests on CI by @Andrew-S-Rosen in #1935
• Small changes in copy_decompress_files by @tomdemeyere in #1934
• Bump prefect from 2.16.4 to 2.16.5 in /tests by @dependabot in #1936
• Update to using emmet's Q-Chem schema by @Andrew-S-Rosen in #1931
• Trivial Espresso DOS cleanup by @Andrew-S-Rosen in #1941
• Bump typer[all] from 0.9.0 to 0.10.0 by @dependabot in #1944
• Bump prefect from 2.16.5 to 2.16.6 by @dependabot in #1943
• Bump emmet-core from 0.80.0 to 0.81.0 by @dependabot in #1945
• Remove slowconv from defaults and make executable commands str type by @Andrew-S-Rosen in #1946

Full Changelog: v0.7.1...v0.7.2