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Changelog

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

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

[1.0.6]

Changed

  • Changed the default SYMPREC in the VASP relax_job to 1e-6 instead of 1e-8

[1.0.5]

Fixed

  • Fixed bug when trying to use Custodian to run a single-point VASP calculation on an Atoms object with constraints
  • Fixed various type hints

[1.0.4]

Added

  • A MatPES-compatible job

Changed

  • Set ALGO = Normal for DefaultSetHybrid instead of ALGO = All
  • When ALGO = All in VASP, ISEARCH is set to 1 per the VASP manual.

Fixed

  • Fixed various type hints

Removed

  • Removed the deprecated Rosen sets

[1.0.3]

Added

  • The "old" MP recipes are back, now under the quacc.recipes.vasp.mp_legacy module

Changed

  • The "new" MP recipes are moved from quacc.recipes.vasp.mp to quacc.recipes.vasp.mp24
  • The MP recipes, both new and old, no longer copy CHGCARs between runs because this never did anything in the first place

Fixed

  • Fixed a bug that would lead to a crash when setting Atoms=None in the MPtoASEConverter

[1.0.2]

Added

  • Added DefaultSetMetaGGA and DefaultSetHybrid

Changed

  • Renamed DefaultSetPBE to DefaultSetGGA

[1.0.1]

Changed

  • Increased the minimum version of Custodian to address some I/O issues
  • Removed maggma as a core dependency since it is only for optional features

[1.0.0]

Added

  • A GenericRunner to run arbitrary commands
  • D3(BJ) parameters for HSE06 in the Vasp calculator

Changed

  • The default BulkSet.yaml will be removed and replaced with DefaultSetPBE.yaml. The two are extremely similar. Updates include: ALGO = Fast → ALGO = Normal, GGA_COMPAT = False, and changing the default Yb and Eu pseudopotentials from _2 to _3.
  • The SlabSet.yaml will be removed and replaced with SlabSetPBE.yaml to ensure internal consistency with the base DefaultSetPBE.yaml.
  • The VASP_PRESET_MAG_DEFAULT setting has been changed from a default of 1.0 to 0.5 to prevent accidental convergence to erroneous radical states, particularly in molecular systems.
  • The Materials Project recipes were updated to match the newer MP24 settings

[0.17.1]

Changed

  • Makes ASE 3.26.0 the minimum supporte version

[0.17.0]

Added

  • Added RosenFastSetPBE.yaml, RosenFastSetR2SCAN.yaml, and setups_rosen.yaml
  • The user will now be warned if they are likely to have Pulay stresses due to the use of Li_sv and ENCUT < 650

Changed

  • Renamed magmoms_base.yaml to magmoms_high.yaml
  • Merged the identical setups_54.yaml and setups_64.yaml files into a single setups_recommended.yaml
  • The RosenSets will now use Eu_3 and Yb_3 instead of Eu_2 and Yb_2

[0.16.0]

Added

  • Added support for TensorNet

Changed

  • Default MLP calculators have been updated across the board: M3GNET and CHGNet now default to the MatPES PBE models, CHGNet relies on matgl, and mace-mp-0 has been renamed mace-mp to get the default model.

[0.15.5]

Changed

  • Simplified FAIRChem MLP usage

[0.15.4]

Changed

  • RosenPBESet.yaml now uses ALGO = "All" instead of "Fast"

[0.15.3]

Added

  • Updated FAIRChem models to support UMA and redesigned FAIRChem repo

[0.15.2]

Fixed

  • Allow for kpts=None with VASP auto-swaps

[0.15.1]

Added

  • Added RosenSetPBE.yaml and RosenSetR2CAN.yaml for recommended VASP parameters that Rosen likes to use.

Changed

  • No longer automatically sets NPAR = 1 when LELF = True due to convergence issues that can arise.

[0.15.0]

Fixed

  • Various dependency fixes

[0.14.0]

Fixed

  • Force relax_cell=False for elastic calculations

Removed

  • There is no more quacc_results.json.gz file written out to disk. This turned out to be way more trouble than it was worth, over-complicating recipes by requiring the use of schemas with knowledge of the current working directory at all times.
  • There is no more STORE quacc setting. Storing in databases will require calling the results_to_db function or using a workflow engine (e.g. Jobflow, FireWorks, Prefect, Covalent).

[0.13.0]

Added

  • New elastic workflows for MLIPs and EMT

Changed

  • The existing elastic workflow has been completely overhauled so that it is more practical t ouse
  • The results dictionary returned at the end of the run has been modified, such that the structure metadata is now put under the structure_metadata key rather than the root level of the dictionary. Should this breaking change prove undesirable by the community, it can be reverted.

Fixed

  • Fixed various type hints

[0.12.3]

Added

  • Added support for fairchem-core calculators

[0.12.2]

Added

  • Added a new keyword argument, filter_kwargs, to the Runner.run_opt() class to modify the ASE filter

[0.12.1]

Changed

  • Clarifies handling of ASE environment variables by defining them at import time rather than calculator instantiation time. Can help with debugging rare edge cases.

[0.11.19]

Fixed

  • Fixed automatic setting of D4 parameters for r2SCAN

[0.11.18]

Changed

  • Decrease the verbosity of the bader and chargemol analyses when they don't run.

[0.11.17]

Added

  • Added automatic r2SCAN D4 parameter settings for Vasp calculator

[0.11.16]

Changed

  • VASP: Automatic setting of NCORE to sqrt(# of cores) unless otherwise specified

[0.11.15]

Fixed

  • Sets NPAR = 1 for LELF = True

[0.11.14]

Fixed

  • Fixed incompatability with PyMongo

[0.11.13]

Fixed

  • No changes. Fixed PyPI release

[0.11.12]

Added

  • MRCC calculator and basic recipes

[0.11.11]

Added

  • NEB runner
  • NEB-based TS job for NewtonNet

[0.11.10]

Fixed

  • Fixed compatability with Prefect 3.1.11

[0.11.9]

Changed

  • ASE>=3.24.0 is required due to upstream breaking changes

Fixed

  • Fixed a bug where DFT+U parameters might not be set appropriately if the Atoms object is sorted when using MP input sets

[0.11.8]

Added

  • Support for SevenNet and Orb models as MLPs

[0.11.7]

Added

  • New phonopy routines to handle fixed atoms

[0.11.6]

Fixed

  • Fixed handling of async prefect tasks

[0.11.5]

Added

  • Added support for atomate2>=0.0.15

Changed

  • Overhauled handling of Prefect futures/states. Refer to the documentation for more details.
  • The minimum supported Python version is now 3.10 in alignment with Pymatgen

[0.11.4]

Changed

  • Put a <= version pin on Atomate2 to resolve upstream breaking change

[0.11.3]

Added

  • Added support for preset: Path type in the Espresso calculator
  • Raise a custom JobFailure error when a calculation fails, which stores the directory where the files remain as well as the parent error

Fixed

  • Fixed Parsl MPI support for Espresso recipes
  • Fixed miscellaneous inconsistencies with preset handling

[0.11.2]

Added

  • Added support for preset: Path type in the Vasp calculator

[0.11.1]

Added

  • Added an additional_fields keyword argument to all recipes

Changed

  • Gaussian and ORCA schemas have been updated to reflect the removal of cclib

Fixed

  • Fixed support for Prefect 3
  • Fixed support for ORCA 6.0.0

Removed

  • Removed cclib-based schemas due to fragility and replaced them with the standard ASE schemas

[0.11.0]

Added

  • Added support for HarmonicThermo as a thermochemistry method
  • Added a VASP frequency recipe

Changed

  • Overhauled schemas throughout quacc to improve maintainability. They are now classes (mostly) instead of functions.
  • Changed the thermo runner to a schema
  • Renamed the Q-Chem perturb IRC job to quasi_irc_job for internal consistency
  • Removed the preliminary relaxation steps from all phonon workflows for greater composability

Fixed

  • Fixed a crash when Espresso checked kpts and kspacing usage

Removed

  • Removed the Q-Chem quasi-IRC job since it was redundant with the perturb IRC job

[0.10.1]

Changed

  • Overhauled type hinting system
  • Added kspacing default to Espresso non_scf_job

Fixed

  • Fixed breaking change from monty 07.12.2024
  • Fixed a variety of incompatible type hints

[0.10.0]

Added

  • Added a function from quacc import get_settings to fetch the current settings on a thread
  • Added a mechanism to update the settings on-the-fly via a special settings_swap keyword argument that can be passed to the decorators when a workflow engine is used.
  • Support for MD workflows

Fixed

  • Fixed an edge-case that can occur in multithreading environments where in-memory changes to the QuaccSettings could carry over to a concurrent thread
  • Made the detection of intermediate step directories more robust

Removed

  • The global SETTINGS variable is gone! Modifying a global variable can cause havoc in multithreaded environments and was never compatible with workflow engines. Refer to the Modifying Settings page for the recommended approach. For most users without an active workflow engine, this will be the with change_settings() context manager.

[0.9.5]

Changed

  • Pinned numpy version to < 2.0 (for now...)

[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" co-pilot swap since it does not influence the results and prevents VASP 5.x compatability

Fixed

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

[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

[0.9.2]

Added

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

Changed

  • Bumped minimum version of pymatgen

[0.9.1]

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

[0.9.0]

Added

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

Changed

  • 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

[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

[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

[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

[0.7.6]

Fixed

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

[0.7.5]

Changed

  • Removed the atoms_info field from the AtomsSchema since this is already available in the database via Pymatgen's MSONAtoms serialization

[0.7.4]

Changed

  • Only call jsanitize once before uploading to the Store

[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

[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

[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

[0.7.0]

Added

  • Added a non_scf_job for VASP

Changed

  • There are no more os.chdir calls to ensure thread safety
  • Use pymatgen.io.ase.MSONAtoms to make MSONable Atoms
  • Changed default NEDOS value from 5001 to 3001 for VASP static jobs (10x the default)

Fixed

  • Fixed multithreaded @task distribution with VASP and Q-Chem
  • Fixed a bug where, with Prefect, the State would raise an indexing error when passing around deferred dict entries
  • Fixed a bug when job_parameters and job_decorators are both passed to customize_funcs()
  • Raise a ValueError when the user provides SCRATCH_DIR or RESULTS_DIR as a relative path

[0.6.10]

Fixed

  • Fixed pickle-ability of the schemas
  • Fixed multithreaded @task distribution with GULP, Espresso, and common phonon flow recipes
  • Fixed concurrency issues with VASP/Q-Chem due to refactoring

Removed

  • Removed the quacc.schemas.atoms._quacc_sanitize function

[0.6.9]

Added

  • Added MP compatability corrections in VASP MP recipes
  • Added various phonon recipes for Espresso
  • Added various DOS recipes for Espresso

Fixed

  • Fixed a rare edge case where final magmoms would not be moved to initial magmoms of next run in MP VASP recipes

[0.6.8]

Added

  • Added an option to prevent os.chdir calls for multithread safety
  • Added a common elastic calculation

Changed

  • Switched to ruff for formatting, replacing the need for black and isort
  • Changed VASP double relaxes to be flows and not jobs
  • Changed the behavior of quacc.utils.files.copy_decompress_files

Fixed

  • Fixed copy_files handling with workflow engines
  • Fixed MP VASP double relaxes, where the same relaxation was done twice by mistake
  • Fixed use of **calc_kwargs in MP flow recipes

[0.6.7]

Added

  • Added a store_intermediate_results keyword option to quacc.runners.ase.run_opt() to allow for storing of the logfiles in intermediate geometry optimization steps.
  • Added support for Pymatgen-based input sets in VASP jobs
  • Added an MP meta-GGA VASP static job
  • Added MP GGA relax job, MP GGA static job, and MP GGA relax flow
  • Added a validity checker on CLI parameters

Changed

  • Changed the default ASE optimizer from FIRE to BFGS for most recipes
  • Changed the VASP DoubleRelaxSchema to be consistent between flows
  • Refactored VASP and Q-Chem execution commands in custom calculators

Fixed

  • Fixed dir_name in VASP output schema
  • Fixed auto-detection of the Prefect workflow engine in settings
  • Fixed compatability of MP meta-GGA workflow with that in atomate2

[0.6.6]

Fixed

  • Using environment variables to set a setting to None now works as expected
  • Overall, more intuitive and robust handling of settings across the various input methods

[0.6.5]

Added

  • PDOS jobs and flows for Espresso

Changed

  • Modified the Espresso results schema to be DB-compatible
  • The PRIMARY_STORE setting has changed to STORE and is now formatted more intuitively
  • Uses 2024 stable release of black

Fixed

  • Fixed usage of MontyStore as the data store option

Removed

  • Removed the deprecated "q-chem legacy" recipes

[0.6.4]

Added

  • Added a supercell_matrix keyword argument to the phonon recipes.
  • More data is now generated, parsed, and stored in phonon workflows, including total DOS and the automatically generated band structure

Changed

  • The seekpath dependency is now required for phonon workflows, as reflected in the quacc[phonons] optional dependencies
  • Changed the min_length: float | None keyword argument in phonon flows to min_lengths: float | tuple[float, float, float] | None for greater flexibility. The default value is now set to 20.0 instead of 15.0 as well.

Fixed

  • Fixed occasional edge cases where the charge/spin multiplicity checker would raise a ValueError in generating the RunSchema
  • Fixed phonon flow with MACE-MP-0 when dispersion=True

[0.6.3]

Added

  • Added phonon job for MLPs
  • Added an ASE relax job recipe for ONETEP
  • Added a non-SCF job for Quantum Espresso
  • Added a DOS job for Quantum Espresso
  • Added a DOS flow for Quantum Espresso

Changed

  • Redesigned the common_phonon_flow to accept new keyword arguments that enable symmetry reduction. A pre-relaxation step is now also carried out by default.

Fixed

  • Ensures the "restart" keyword argument is not set when a SciPy optimizer is used
  • Fixed the ONETEP_CMD setting to be str instead of Path when used to instantiate the calculator
  • Quantum Espresso restarts are now disabled between steps in ASE relaxations
  • Various bug fixes for the Espresso grid_phonon_flow
  • Fixed redundant Structure info in the RunSchema

[0.6.2]

Changed

  • The CREATE_UNIQUE_DIR setting is now set to True by default.
  • The temporary directory name and its symlink have been slightly updated to have "tmp-" and "symlink-" at the front of the name instead of the end for easier file navigation.
  • Updated the "trajectory" entry in the OptSchema to be list[Atoms] instead of list[AtomsSchema]

Fixed

  • Fixed an occasional race condition that occurs when running concurrent calculations in multi-threaded mode
  • The temporary directory made when a @job runs now has a name consistent with the folder where the results will ultimately be stored.
  • Significant speedup in generating the OptSchema

[0.6.1]

Added

  • Support for ONETEP recipes (@nekkrad)
  • New Espresso recipe for ASE external relaxations (@tomdemeyere)

Fixed

  • Fixed bug where autoamtic k-point schemes in VASP would return kpts as list[float] instead of list[int]
  • VASP runs now respect the CHECK_CONVERGENCE global setting when set to False
  • Fixed bug where the gamma-point only version of VASP was being called if kpts was None but kspacing was not None

Removed

  • Removed the broken TRICs support with Sella
  • Removed the covalent_to_db function

[0.6.0]

Added

  • A new grid_phonon recipe in Espresso (@tomdemeyere)
  • Preliminary support for the Prefect workflow engine, again, but this time without it breaking everything

Changed

  • Raised the default LOGGER level from WARNING to INFO

Fixed

  • Codes calling Custodian can be used in Jupyter Notebooks
  • Fixed an error in the Espresso phonon_flow when using the master branch of ASE
  • Fixed a few erroneous type hints
  • Fixed the typer depenendecy in pyproject.toml to be typer[all] like it was supposed to be
  • Fixed a bug when passing decorator keyword arguments when using Dask

[0.5.2]

Changed

  • ORCA and GULP recipes now use a more intuitive and concise list[str] input argument format instead of a dict format when overriding defaults

Fixed

  • Fixed concurrency issues with Dask subflows

[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

[0.5.0]

Added

  • Created a quacc.wflow_tools.customizers module to aid in customizing pre-made recipes.

Changed

  • Overhauled how sub-jobs in recipes can be dynamically modified by the user to increase flexibility.
  • Changed default fmax for quacc.recipes.mlp.core.relax_job to 0.05.
  • Renamed the quacc.utils.dicts.merge_dicts function to ._recursive_dict_pair_merge to better reflect its functionality.
  • Renamed the quacc.utils.dicts.merge_several_dicts function to .recursive_dict_merge to better reflect its functionality.

Fixed

  • Increased support of ~/ throughout quacc file handling mechanisms
  • Fixed an infinite recursion error when copy_decompress_files_from_dir was run in the current working directory.

[0.4.6]

Added

  • The WORKFLOW_ENGINE quacc setting now accepts None.
  • A DEBUG quacc setting as been added.

Changed

  • The way to run complex, dynamic flows has been modified to rely on functools.partial() instead of kwargs. See the updated documentation.
  • Refactored test suite

[0.4.5]

Added

  • Added ML interatomic potential recipes

Changed

  • ASE optimization log files and pickle files are written to disk by default
  • Deprecated the old Q-Chem recipes and replaced them with the updated versions

Removed

  • Officially drop support of the Prefect workflow engine

[0.4.4]

Added

  • Added core Quantum ESPRESSO recipes and custom calculator. (@tomdemeyere)
  • Added a new function, quacc.utils.files.copy_decompress_files_from_dir

Changed

  • The copy_files kwarg in most recipes can now include a directory
  • Renamed quacc.utils.files.copy_decompress to quacc.utils.files.copy_decompress_files

Fixed

  • Quacc settings that are paths now have ~/ expanded in most cases

[0.4.3]

Added

  • Added preliminary support for the Dask workflow engine via Dask Delayed and Dask Distributed.

Changed

  • Renamed CREATE_UNIQUE_WORKDIR to CREATE_UNIQUE_DIR to better reflect its utility.
  • The default for the SCRATCH_DIR setting is now None instead of ~/.quacc_scratch. In other words, the default is to not use a scratch directory. This should help with onboarding, and the ability to set it as None may be broadly of interest. Setting the SCRATCH_DIR to a given Path will still work as expected.
  • Files are no longer recursively copied from SCRATCH_DIR to RESULTS_DIR. Instead, they are recursively moved. This should speed up I/O operations.

Fixed

  • Fixed a missing phonopy_kwargs keyword argument in quacc.recipes.common.phonons

[0.4.2]

Added

  • Added a Jenkins-based test suite that runs tests on HPC resources without mocking for Gaussian, GULP, ORCA, and VASP (minimal)
  • Added a TBLite phonon recipe

Changed

  • Changed the auto_kpts kwarg in the Vasp calculator to pmg_kpts
  • Internal refactoring of recipes to have a separate _base.py module when appropriate
  • Removed the unnecessary Atoms arg from the calc_setup function

Fixed

  • Fixed slow initial import (3 s → 1 s)
  • Fixed a few broken type hints
  • Fixed functional and basis set strings in Gaussian recipes
  • Uses number of physical cores instead of logical cores as default for molecular DFT recipes

[0.4.1]

Changed

  • Switched to using the PyPI release of NewtonNet (1.1).
  • NewtonNet recipes don't run a Hessian calculation by default unless needed

Fixed

  • Fixed circular import issue when running Q-Chem calculations.

Removed

  • Removed unsupported qchem_internal_relax_job

[0.4.0]

Added

  • Added quacc.recipes.common, including quacc.recipes.common.slabs, quacc.recipes.common.defects, and quacc.recipes.common.phonons
  • Added phonopy schema in quacc.schemas.phonons
  • Added EMT phonon workflow

Changed

  • The method for specifying swaps to the default calculator arguments in recipes has been overhauled. In place of the previous calc_swaps: dict approach, additional parameters can be specified via the **kwargs. In practice, this means in recipes you can do scf = "diis", max_steps=100 instead of calc_swaps={"scf":"diis", "max_steps":100}, for instance.
  • Moved quacc.runners.calc to quacc.runners.ase
  • Moved quacc.runners.prep to quacc.schemas.prep
  • Reduced code duplication across complex flows

[0.3.13]

Fixed

  • Fixed support for the most recent version of ASE as of 11/2/2023

[0.3.12]

Added

  • Added more type hints for input keyword arguments
  • Added the quacc info command-line argument for error reporting

Changed

  • Consolidated VASP INCAR co-pilot settings
  • Internal refactoring of the Q-Chem and VASP calculators

Fixed

  • All Path-based settings have .expanduser() applied

[0.3.11]

Changed

  • Improved error handling

[0.3.10]

Changed

  • DFTB+ MaxSccIterations set to 200 by default
  • SCC errors in DFTB+ relaxations will be reported with higher priority than a relaxation error

[0.3.9]

Changed

  • Changed prefix of scratch directories to have the datetime in it for easier debugging

Fixed

  • DFTB+ recipes now won't crash when kpts=None for structures with PBCs

[0.3.8]

Changed

  • Changed minimum version of Parsl

[0.3.7]

Added

  • Added type-hinting for schemas

Changed

  • Recipes now take Atoms instead of Atoms | dict as input
  • Recipes no longer require the use of fetch_atoms
  • Standardized schema fields

Removed

  • Removed the fetch_atoms function

[0.3.6]

Fixed

  • Fixed VASP recipes to always respect calc_swaps.
  • Fixed setting multiple cores in Custodian for Q-Chem runs.

[0.3.5]

Added

  • Added a new VibThermoSchema that merges the VibSchema and ThermoSchema as a convenience

Changed

  • The output of recies no longer automatically removes blank lists/dicts/sets to maintain a consistent schema.
  • The tblite freq_job and lj freq_job now use VibThermoSchema as the output
  • Changed default SCRATCH_DIR from Path.cwd() / ".scratch" to Path("~/.scratch")

[0.3.4]

Added

  • Added a new documentation section for worked examples on HPC.

Changed

  • Updated the minimum required versions for Pymatgen and emmet-core to reflect Pydantic 2 update.
  • Added symprec=1e-8 to the default parameters of VASP relaxation jobs.
  • VASP bulk recipes now use "BulkSet" as the default preset instead of None.
  • VASP slab recipes now use "SlabSet" as the default preset instead of None.

[0.3.3]

Fixed

  • Fixed pip version conflict when installing Covalent dependencies.

[0.3.2]

Changed

  • Migration to Pydantic 2 is complete, along with the corresponding dependencies.

[0.3.1]

Changed

  • Pydantic field type validation has been improved.
  • Moved quacc.utils.atoms/.slabs/.defects into quacc.atoms.core/.slabs/.defects
  • Moved quacc.custodian to quacc.calculators.custodian
  • Moved quacc.utils.thermo.ideal_gas to quacc.builders.thermo.run_ideal_gas
  • Renamed quacc.schemas.ase.summarize_thermo to quacc.schemas.ase.summarize_ideal_gas_thermo

[0.3.0]

Changed

  • Changed default SCRATCH_DIR from /tmp to Path.cwd() / .scratch
  • Refactored decorator handling to be more concise
  • Renamed [optimizers] extras to [sella]
  • Moved quacc.utils.wflows into quacc.wflow_tools.decorators and quacc.wflow_tools.prefect
  • Moved quacc.utils.db into quacc.wflow_tools.db
  • Moved quacc.utils.calc to quacc.runners.ase
  • Moved quacc.presets to quacc.calculators.presets

Fixed

  • Fixed parsing of RESULTS_DIR and SCRATCH_DIR paths when they contain ~
  • Symlinks are no longer created if RESULTS_DIR == SCRATCH_DIR since this is redundant
  • If RESULTS_DIR or SCRATCH_DIR are not present, they will be automatically made

[0.2.8]

Changed

  • Decorators are now applied at import time rather than at function-call time.

Fixed

  • Fixed compatibility with FireWorks.
  • Fixed I/O issue on Windows and NFS file systems where Sella optimizations would crash.

[0.2.7]

Added

  • Added a freq_job recipe in Q-Chem (@samblau)
  • Added support for TRICs in Sella calculations (@samblau)

Changed

  • Refactored all recipes to prevent code duplication
  • Set LREAL = False in VASP BulkSet.yaml

[0.2.6]

Added

  • Add support for Path objects everywhere possible.

Changed

  • Charge and spin multiplicity are now required arguments in molecular DFT calculators.
  • Slab recipes now use make_slabs_from_bulk instead of make_max_slabs_from_bulk
  • Use the logging module when warnings do not need to be immediately addressed.
  • Functions are no longer used as kwargs in recipes to help with (de)serialization in certain workflow engines.

Removed

  • Removed make_max_slabs_from_bulk function.

[0.2.5]

Added

  • Added support for the Redun workflow engine.
  • Added a simple CLI for (un)setting YAML config parameters.

Changed

  • Internal refactoring of the Vasp calculator.

Removed

  • Removed the demonstration Jobflow EMT slab recipe.

[0.2.4]

Changed

  • Updated VASP co-pilot rules and BulkSet.yaml in accordance with recent MP benchmarking (#849).
  • Moved fetch_atoms to quacc.schemas.

Fixed

  • VASP: Fixed a scenario where SIGMA was set to 0.05 if the user provided SIGMA > 0.05. This was supposed to happen when ISMEAR = 0 but was previously done when ISMEAR = -5, which is not influenced by SIGMA.
  • Fixed mp_metagga_relax_flow to use a @flow decorator instead of @job
  • Fixed the Q-Chem Quasi-IRC job to run as one @job instead of two.

[0.2.3]

Added

  • Added new defect EMT workflows (@rwexler)
  • Added new defect utilities (@rwexler)
  • Added a custom Q-Chem calculator based on Pymatgen and Custodian. (@samblau)
  • Added Q-chem core recipes. (@samblau)
  • Added the ability to pass option run_kwargs to the .run() method of the ASE optimizers.

Changed

  • Removed the need to call ct.dispatch when launching Covalent workflows.
  • Renamed quacc.util to quacc.utils
  • Refactored and standardized the NewtonNet recipes to match the other recipes

Fixed

  • The WORKFLOW_ENGINE setting can now be set dynamically, as expected.

[0.2.2]

Changed

  • Changed package handling in pyproject.toml to better handle pip installs.

[0.2.1]

Added

  • Added NewtonNet recipes and better sella support (@kumaranu)

Changed

  • Standardized relax_cell to be False by default for all recipes.
  • Update the default SIGMA and ISMEAR in MPScanSet to match the new values to be used in Atomate2.

Fixed

  • Fixed a bug on Windows where the trajectory file would not be closed after a relaxation, causing permission errors.

Removed

  • Removed atomate2 as a dependency.
  • Removed experimental Prefect support.

[0.2.0]

Added

  • Added a quacc global setting, WORKFLOW_ENGINE, to set the workflow manager.
  • Added support for the new covalent-hpc-plugin in pyproject.toml.

Changed

  • Quacc recipes are now decorated with generic @job, @subflow, or @flow decorators to be workflow engine-agnostic.
  • Covalent is now an optional dependency to allow the base quacc package to be dependency-light.
  • Default VASP pseudopotentials changed to setups_pbe54.yaml.
  • Changed quacc.recipes.emt.jobflow and quacc.recipes.emt.prefect to quacc.recipes.emt._jobflow and quacc.recipes.emt._prefect

Fixed

  • Set LMAXMIX based on the Z value, not the s/p/d/f-block type.
  • Do not set automatically LMAXTAU to 8 for f-containing elements in Vasp calculator.

Removed

  • Removed quacc.recipes.emt.parsl since it is now obsolete.
  • Removed quacc config command-line option.

[0.1.3]

Added

  • Added a PRIMARY_STORE quacc setting that, when specified, will automatically store all results in the specified Maggma store.

Changed

  • The trajectory is now stored in quacc.schemas.cclib.summarize_run.
  • By default, results are now stored in a fixed RESULTS_DIR, which defaults to the current working directory.

Fixed

  • Fix path-related issues when running in local multi-threaded mode.
  • Psi4 recipes now use uks for unrestricted calculations instead of uhf.

[0.1.2]

Added

  • Added support for Prefect.
  • Added quacc.wflow_tools module.

Changed

  • Made slab-related kwargs more consistent, such as by changing slab_relax_electron/slab_relax_app to just slab_relax regardless of workflow manager.

[0.1.1]

Added

  • Added this CHANGELOG.md file.
  • Added the quacc.recipes.emt.parsl module.
  • Added a CLI for quacc along with a quacc config option to configure Covalent appropriately upon install.
  • Added generic type hints for schemas.
  • Added a CREATE_UNIQUE_DIR global setting to have quacc automatically make a unique working directory for each calculation.
  • Added CHECK_CONVERGENCE to global settings.

Changed

  • The quacc directory is now found in a src basefolder.
  • All recipes now support the Atoms object being passed in as an AtomsSchema.
  • The slab_relax_job kwarg in recipes.emt.slabs and recipes.vasp.slabs workflows can no longer be set to None, as there are few situations where this would be desired.
  • Class-based recipes have been converted to functions since they don't save state or have inheritance.

Docs

  • Switched the docs from Furo to Material for MkDocs.
  • Expanded upon Parsl documentation.
  • Modified tutorials and added example configs for Slurm.

Fixed

  • Temporary directories are cleaned up after the run is completed.

Removed

  • Removed quacc.recipes.vasp.jobflow module to prioritize Covalent and Parsl.

[0.1.0]

See https://github.com/quantum-accelerators/quacc/releases/tag/v0.1.0 for more details.

[0.0.6]

See https://github.com/quantum-accelerators/quacc/releases/tag/v0.0.6 for more details.

[0.0.5]

See https://github.com/quantum-accelerators/quacc/releases/tag/v0.0.5 for more details.

[0.0.4]

See https://github.com/quantum-accelerators/quacc/releases/tag/v0.0.4 for more details.

[0.0.3]

See https://github.com/quantum-accelerators/quacc/releases/tag/v0.0.3 for more details.

[0.0.2]

See https://github.com/quantum-accelerators/quacc/releases/tag/v0.0.2 for more details.

[0.0.1]

See https://github.com/quantum-accelerators/quacc/releases/tag/v0.0.1 for more details.