v0.9.5

Changes

Changed

• Pinned numpy as <2.0... for now

What's Changed

• Update mkdocs.yml by @Andrew-S-Rosen in #2261
• More robust jobflow conftest by @Andrew-S-Rosen in #2262

Full Changelog: v0.9.4...v0.9.5

v0.9.4

[0.9.4.]

Added

• VASP: Added a new logging statement to specifically highlight which parameters were swapped, not just which recommendations were made

Changed

• VASP: Removed EFERMI="midgap" automatic INCAR swap since it does not influence the results and prevents VASP 5.x compatibility. This should not impact most users since the presets have "midgap" set by default and even if the user did not do so, the emmet-based schemas automatically handles efermi handling.

Fixed

• Fixed MD5-based Atoms hashing to work on FIPS-encrypted OSs

What's Changed

• Refactor the runners some more by @Andrew-S-Rosen in #2238
• Bump maggma from 0.67.0 to 0.68.4 by @dependabot in #2239
• Bump pydantic-settings from 2.3.1 to 2.3.2 by @dependabot in #2241
• Bump pydantic from 2.7.3 to 2.7.4 by @dependabot in #2243
• Update init.py by @Andrew-S-Rosen in #2245
• Add a prefect test by @Andrew-S-Rosen in #2246
• Rename phonopy reqs by @Andrew-S-Rosen in #2248
• Remove efermi handling by @Andrew-S-Rosen in #2249
• Improve VASP logging by @Andrew-S-Rosen in #2250
• Bump prefect[dask] from 2.19.4 to 2.19.5 by @dependabot in #2252
• Bump dask[distributed] from 2024.5.2 to 2024.6.0 by @dependabot in #2251
• Bump pydantic-settings from 2.3.2 to 2.3.3 by @dependabot in #2253
• Fix Q-Chem type hint by @Andrew-S-Rosen in #2254
• Minor cleanup of run_opt by @Andrew-S-Rosen in #2255
• Add more mutability tests by @Andrew-S-Rosen in #2256
• Fix MD5 hash for FIPS encryption compatability by @Andrew-S-Rosen in #2258

Full Changelog: v0.9.3...v0.9.4

v0.9.3

[0.9.3]

Changed

• Update the default shear_strain value in quacc.atoms.defects.make_deformations_from_bulk to match that of Pymatgen
• Internal refactoring of the runners to be class-based

Fixed

• Fixed an issue where the Atoms object in the output schema could get a stray calculator attached to it when passed between @jobs

What's Changed

• Bump shakenbreak from 3.3.4 to 3.3.5 by @dependabot in #2219
• Restrict Prefect version range by @Andrew-S-Rosen in #2222
• Revert PR that slowed down Covalent tests by @Andrew-S-Rosen in #2224
• Bump matgl by @Andrew-S-Rosen in #2225
• Bump phonopy from 2.23.1 to 2.24.2 by @dependabot in #2227
• Bump covalent from 0.235.0rc0 to 0.235.1rc0 by @dependabot in #2228
• Strip calculator off trajectory in output schema by @Andrew-S-Rosen in #2229
• Bump parsl[monitoring] from 2024.6.3 to 2024.6.10 by @dependabot in #2231
• Bump pymatgen from 2024.6.4 to 2024.6.10 by @dependabot in #2232
• Fix a small typo in elastic by @superstar54 in #2233
• Refactor runners into classes by @Andrew-S-Rosen in #2020
• Get rid of .traj_atoms hack by @Andrew-S-Rosen in #2235
• Slight refactor of runners by @Andrew-S-Rosen in #2234
• Update .pre-commit-config.yaml by @Andrew-S-Rosen in #2236
• Update phonons.py by @Andrew-S-Rosen in #2237

New Contributors

• @superstar54 made their first contribution in #2233

Full Changelog: v0.9.2...v0.9.3

v0.9.2

[0.9.2]

Added

• Added support for controlling which properties to calculate with MLP static jobs

Changed

• Bumped minimum version of pymatgen

What's Changed

• Fix validate_espresso_parallel_cmd type hint by @Andrew-S-Rosen in #2198
• Bump dask[distributed] from 2024.5.1 to 2024.5.2 by @dependabot in #2202
• add PARSL_MPI_PREFIX as prefix by @tomdemeyere in #2197
• pre-commit autoupdate by @pre-commit-ci in #2204
• Bump pydantic-settings from 2.2.1 to 2.3.0 by @dependabot in #2205
• Bump pydantic from 2.7.2 to 2.7.3 by @dependabot in #2206
• Bump parsl[monitoring] from 2024.5.27 to 2024.6.3 by @dependabot in #2210
• Bump prefect[dask] from 2.19.3 to 2.19.4 by @dependabot in #2211
• minor cleanup by @Andrew-S-Rosen in #2213
• Fix type hint by @Andrew-S-Rosen in #2214
• Bump chgnet from 0.3.5 to 0.3.8 by @dependabot in #2215
• Bump pydantic-settings from 2.3.0 to 2.3.1 by @dependabot in #2216
• Bump shakenbreak from 3.3.3 to 3.3.4 by @dependabot in #2217
• Bump pymatgen from 2024.5.1 to 2024.5.31 by @dependabot in #2196
• Bump pymatgen from 2024.5.1 to 2024.6.4 by @dependabot in #2212
• Support in run_calcs for models that implement arbitrary properties, and support for MLPs that don't have forces by @zulissimeta in #2218

New Contributors

• @zulissimeta made their first contribution in #2218

Full Changelog: v0.9.1...v0.9.2

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