Releases: Quantum-Accelerators/quacc
Releases · Quantum-Accelerators/quacc
v0.9.0
[0.9.0]
Added
- The
RESULTS_DIR
andSCRATCH_DIR
settings can now be relative paths, if desired
Changed
- The default
RESULTS_DIR
is nowPath()
(relative) instead ofPath.cwd()
(absolute) - Failed calculations are now stored in a
failed-quacc-12345-
directory to distinguish these tasks from the running tasks intmp-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")
whereloadfn
is frommonty.serialization import loadfn
- The
fmax
attribute was moved from the base level to theparameters_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 theVasp
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 theStore
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
beforeStore
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 ofPath
- 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 commandsstr
type by @Andrew-S-Rosen in #1946
Full Changelog: v0.7.1...v0.7.2
v0.7.1
[0.7.1]
Added
- Added an optional MP compatability checker for MP recipes
- Summaries for intermediate ASE optimization steps are now stored in the output schema for VASP and cclib-based recipes when
store_intermediate_results=True
- Added a
WRITE_PICKLE
setting, which by default, will write out a.pkl
file containing the result schema to the directory
Changed
- Updated
ruff
settings - The Gaussian and ORCA
static_job
routines do a force calculation by default now
Fixed
- Fixed input file formatting for
orcablocks
in ORCA recipes
Removed
- Removed the
CHDIR
setting
What's Changed
- Bump dask[distributed] from 2024.2.1 to 2024.3.0 by @dependabot in #1876
- Bump pydantic from 2.6.3 to 2.6.4 by @dependabot in #1877
- Bump parsl[monitoring] from 2024.3.4 to 2024.3.11 by @dependabot in #1879
- Bump chgnet from 0.3.4 to 0.3.5 by @dependabot in #1878
- Slight refactor of
customize_funcs()
by @Andrew-S-Rosen in #1880 - Refactor base functions by @Andrew-S-Rosen in #1885
from ase import Atoms
-->from ase.atoms import Atoms
by @Andrew-S-Rosen in #1889- Fix vasp conftest by @Andrew-S-Rosen in #1890
- Add an
ase_relax_job
for VASP by @Andrew-S-Rosen in #1888 - Write out results schema to filesystem in summarize functions by @tomdemeyere in #1729
- Remove unnecessary
recursive_dict_merge
calls by @Andrew-S-Rosen in #1893 - Store intermediate task docs with ASE optimizers by @Andrew-S-Rosen in #1891
- gzip the pickle files if
GZIP_FILES
is True by @Andrew-S-Rosen in #1895 - Bump prefect from 2.16.3 to 2.16.4 by @dependabot in #1899
- Bump covalent-cloud from 0.45.1 to 0.49.0 by @dependabot in #1898
- Bump dask[distributed] from 2024.3.0 to 2024.3.1 by @dependabot in #1900
- Bump cclib from 1.8 to 1.8.1 by @dependabot in #1901
- Clearer annotation of default settings by @Andrew-S-Rosen in #1903
- Rename
store_intermediate_files
-->store_intermediate_results
by @Andrew-S-Rosen in #1904 black
. by @Andrew-S-Rosen in #1908- Fix merged summaries and pickling by @Andrew-S-Rosen in #1909
- Clean up ORCA input strings by @Andrew-S-Rosen in #1910
- Use "engrad" instead of "sp" in ORCA static by @Andrew-S-Rosen in #1912
- Calculate forces by default in Gaussian static job by @Andrew-S-Rosen in #1913
- Bump emmet-core from 0.78.7 to 0.79.0 by @dependabot in #1915
- Bump parsl[monitoring] from 2024.3.11 to 2024.3.18 by @dependabot in #1916
- Bump jobflow-remote from 0.1.0 to 0.1.1 by @dependabot in #1917
- Bump phonopy from 2.21.2 to 2.22.0 by @dependabot in #1918
- Add an MP compatibility checker to MP recipes by @Andrew-S-Rosen in #1783
- Remove the
CHDIR
setting by @Andrew-S-Rosen in #1914 - Update
ruff
settings by @Andrew-S-Rosen in #1921
Full Changelog: v0.7.0...v0.7.1