Auto-update pre-commit hooks #11
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Bumps [sphinx](https://github.com/sphinx-doc/sphinx) from 7.4.6 to 7.4.7. - [Release notes](https://github.com/sphinx-doc/sphinx/releases) - [Changelog](https://github.com/sphinx-doc/sphinx/blob/master/CHANGES.rst) - [Commits](sphinx-doc/sphinx@v7.4.6...v7.4.7) --- updated-dependencies: - dependency-name: sphinx dependency-type: direct:production update-type: version-update:semver-patch ... Signed-off-by: dependabot[bot] <[email protected]> Co-authored-by: dependabot[bot] <49699333+dependabot[bot]@users.noreply.github.com>
Bumps [furo](https://github.com/pradyunsg/furo) from 2024.5.6 to 2024.7.18. - [Release notes](https://github.com/pradyunsg/furo/releases) - [Changelog](https://github.com/pradyunsg/furo/blob/main/docs/changelog.md) - [Commits](pradyunsg/furo@2024.05.06...2024.07.18) --- updated-dependencies: - dependency-name: furo dependency-type: direct:production update-type: version-update:semver-minor ... Signed-off-by: dependabot[bot] <[email protected]> Co-authored-by: dependabot[bot] <49699333+dependabot[bot]@users.noreply.github.com>
Bumps [phonopy](https://github.com/phonopy/phonopy) from 2.26.5 to 2.26.6. - [Changelog](https://github.com/phonopy/phonopy/blob/develop/doc/changelog.md) - [Commits](phonopy/phonopy@v2.26.5...v2.26.6) --- updated-dependencies: - dependency-name: phonopy dependency-type: direct:production update-type: version-update:semver-patch ... Signed-off-by: dependabot[bot] <[email protected]> Co-authored-by: dependabot[bot] <49699333+dependabot[bot]@users.noreply.github.com>
Bumps [nbmake](https://github.com/treebeardtech/nbmake) from 1.5.3 to 1.5.4. - [Release notes](https://github.com/treebeardtech/nbmake/releases) - [Commits](treebeardtech/nbmake@v1.5.3...v1.5.4) --- updated-dependencies: - dependency-name: nbmake dependency-type: direct:production update-type: version-update:semver-patch ... Signed-off-by: dependabot[bot] <[email protected]> Co-authored-by: dependabot[bot] <49699333+dependabot[bot]@users.noreply.github.com>
…project#925) Bumps [pymatgen-analysis-defects](https://github.com/materialsproject/pymatgen-analysis-defects) from 2024.5.11 to 2024.7.19. - [Release notes](https://github.com/materialsproject/pymatgen-analysis-defects/releases) - [Commits](materialsproject/pymatgen-analysis-defects@v2024.5.11...v2024.7.19) --- updated-dependencies: - dependency-name: pymatgen-analysis-defects dependency-type: direct:production update-type: version-update:semver-minor ... Signed-off-by: dependabot[bot] <[email protected]> Co-authored-by: dependabot[bot] <49699333+dependabot[bot]@users.noreply.github.com>
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…aterialsproject#918) * bump pre-commit hooks and fix legacy * fix doc str copy-paste error * add SevenNetRelaxMaker + SevenNetStaticMaker * test_phonon_maker_initialization_with_all_mlff * test relax_calcs are ase calculator instances upload smallest sevennet checkpoint i could find, fails to load for some reason * markdown docs auto-format * pyproject add sevenn to forcefields and strict optional deps
* rename field name and adapt schema to work with latest monty release * apply ruff fixes
* complete refactor to PMG input sets for vasp * bug fixes for input set change * linting * move type import to type_checking block * remove duplicated MP yaml files * drop dict.get(key, None) -> dict.get(key) * change inheritance slightly, install pmg from pr * linting * revert vis["INCAR"] --> vis.incar * fix lobster interface * remove lobster test file * revert pymatgen testing install now that separate pr is merged * try to force pip install of pymatgen in testing * force pmg to install from git * improve check_poscar method to account for reordering of sites in POSCAR * linting * remove POTCARs and replace with spec where appropriate; remove unused vaspout.h5 files which contain full POTCARs * restore missing test file, but only header of POTCAR * remove POTCAR.orig.spec files * gzip test input files * linting * slightly refactor MP sets * precommit * slight matpes modification * precommit * revert gh workflow dependency install * update changelog * fix pymatgen pip version install for strict * bump pymatgen to v2024.6.4 * refactor MP and MatPES VASP input sets to inherit directly from pymatgen equivalents * linting * further cleanup matpes r2scan set * change ase to use most recent pypi release * add missing pip install line * revert lobster vis potcar changes * remove version conflict * remove version conflict * remove version conflict * replace lobster sets with pymatgen equivalents * precommit * add ispin to lobster tightstatitsetgenerator * remove BaseVasp.yaml to rely on inheritance from MP input sets * precommit * remove temp test file * move matpes jobs/flow to pymatgen sets, mark matpes sets for deprecation * lint * move mp sets fully to pmg, add deprecation warnings to existing atomate2 mp sets * remove mp set dependence from tests * precommit * add bandgap_tol options to vasp.test_sets * remove todo from tests.vasp.flows.test_mp * add pytest.warns check for deprecated mp sets * revert docstr changes * move deprecation warnings from __post_init__ to class warning before: <string>:31: FutureWarning: __post_init__ is deprecated, and will be removed on 2025-01-01 Use MPRelaxSet in pymatgen.io.vasp.sets instead. warning after: <string>:31: FutureWarning: MPGGARelaxSetGenerator is deprecated, and will be removed on 2025-01-01 Use MPRelaxSet in pymatgen.io.vasp.sets instead. * pin monty==2024.7.30 in deps and strict * add kludge for monty zpath * precommit * extend monty fix to vasp tests * precommit --------- Co-authored-by: Janosh Riebesell <[email protected]>
* add draft for gruneisen workflow * update gruneisen workflow * add draft schema and simplify compute grunesien job, add kwargs * fix wrong field name * add preliminary tests, custom bandstructure plotting with gruneisen weighted * comment out low accuracy derived property value test * comment out low accuracy derived property value test * fix doc-string description for phonopy_yaml_paths_dict * add high accuracy ref gruneisen data from vasp * add test for compute_gruneisen_param * removed comment * remove leftover commented code * fix custom gruneisen plotter color bar * clean up min and max gruneisen parameter extraction * add names to jobs * fix files * add correct files * fix output_schema * add tests, switch to double relax * change to different init of phonon workflow * add missing doc * add prevdir * add documentation * change mesh * change mesh * fix linting * fix linting * add gruneisen * fix workflow tests * fix linting * add gridd * change how document works and a bit more documentation * add documentation * fix logger * fix linting * fix linting * add missing docstrings * fix mesh type * fix classmethod * Introduce constant volume relax maker * switch to PhononMaker * fix linting * switch to imperative mode * fix text * fix mypy issues * fix symprec * fix symprec * fix constant volume relax makr --------- Co-authored-by: J. George <[email protected]> Co-authored-by: joabustamante <[email protected]> Co-authored-by: jpineda <[email protected]> Co-authored-by: JaGeo <[email protected]>
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…oject#947) * add back symprec kwarg to MP and MatPES set generators * bump matgl==1.1.3 https://github.com/materialsvirtuallab/matgl/releases/tag/v1.1.3 * trigger CI
…alsproject#945) * Added documentation about JSONStore usage within Installation * tweak --------- Co-authored-by: Janosh Riebesell <[email protected]>
Bumps [myst-parser](https://github.com/executablebooks/MyST-Parser) from 3.0.1 to 4.0.0. - [Release notes](https://github.com/executablebooks/MyST-Parser/releases) - [Changelog](https://github.com/executablebooks/MyST-Parser/blob/master/CHANGELOG.md) - [Commits](executablebooks/MyST-Parser@v3.0.1...v4.0.0) --- updated-dependencies: - dependency-name: myst-parser dependency-type: direct:production update-type: version-update:semver-major ... Signed-off-by: dependabot[bot] <[email protected]> Co-authored-by: dependabot[bot] <49699333+dependabot[bot]@users.noreply.github.com>
Bumps [pyyaml](https://github.com/yaml/pyyaml) from 6.0.1 to 6.0.2. - [Release notes](https://github.com/yaml/pyyaml/releases) - [Changelog](https://github.com/yaml/pyyaml/blob/main/CHANGES) - [Commits](yaml/pyyaml@6.0.1...6.0.2) --- updated-dependencies: - dependency-name: pyyaml dependency-type: direct:production update-type: version-update:semver-patch ... Signed-off-by: dependabot[bot] <[email protected]> Co-authored-by: dependabot[bot] <49699333+dependabot[bot]@users.noreply.github.com>
Bumps [furo](https://github.com/pradyunsg/furo) from 2024.7.18 to 2024.8.6. - [Release notes](https://github.com/pradyunsg/furo/releases) - [Changelog](https://github.com/pradyunsg/furo/blob/main/docs/changelog.md) - [Commits](pradyunsg/furo@2024.07.18...2024.08.06) --- updated-dependencies: - dependency-name: furo dependency-type: direct:production update-type: version-update:semver-minor ... Signed-off-by: dependabot[bot] <[email protected]> Co-authored-by: dependabot[bot] <49699333+dependabot[bot]@users.noreply.github.com>
Bumps [phonopy](https://github.com/phonopy/phonopy) from 2.26.6 to 2.26.7. - [Changelog](https://github.com/phonopy/phonopy/blob/develop/doc/changelog.md) - [Commits](phonopy/phonopy@v2.26.6...v2.26.7) --- updated-dependencies: - dependency-name: phonopy dependency-type: direct:production update-type: version-update:semver-patch ... Signed-off-by: dependabot[bot] <[email protected]> Co-authored-by: dependabot[bot] <49699333+dependabot[bot]@users.noreply.github.com>
Bumps [pytest](https://github.com/pytest-dev/pytest) from 8.0.2 to 8.3.2. - [Release notes](https://github.com/pytest-dev/pytest/releases) - [Changelog](https://github.com/pytest-dev/pytest/blob/main/CHANGELOG.rst) - [Commits](pytest-dev/pytest@8.0.2...8.3.2) --- updated-dependencies: - dependency-name: pytest dependency-type: direct:production update-type: version-update:semver-minor ... Signed-off-by: dependabot[bot] <[email protected]> Co-authored-by: dependabot[bot] <49699333+dependabot[bot]@users.noreply.github.com>
Bumps [numpydoc](https://github.com/numpy/numpydoc) from 1.7.0 to 1.8.0. - [Release notes](https://github.com/numpy/numpydoc/releases) - [Changelog](https://github.com/numpy/numpydoc/blob/main/RELEASE.rst) - [Commits](numpy/numpydoc@v1.7.0...v1.8.0) --- updated-dependencies: - dependency-name: numpydoc dependency-type: direct:production update-type: version-update:semver-minor ... Signed-off-by: dependabot[bot] <[email protected]> Co-authored-by: dependabot[bot] <49699333+dependabot[bot]@users.noreply.github.com>
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Bumps [pytest](https://github.com/pytest-dev/pytest) from 8.3.2 to 8.3.3. - [Release notes](https://github.com/pytest-dev/pytest/releases) - [Changelog](https://github.com/pytest-dev/pytest/blob/main/CHANGELOG.rst) - [Commits](pytest-dev/pytest@8.3.2...8.3.3) --- updated-dependencies: - dependency-name: pytest dependency-type: direct:production update-type: version-update:semver-patch ... Signed-off-by: dependabot[bot] <[email protected]> Co-authored-by: dependabot[bot] <49699333+dependabot[bot]@users.noreply.github.com>
Bumps [pydantic-settings](https://github.com/pydantic/pydantic-settings) from 2.3.4 to 2.5.2. - [Release notes](https://github.com/pydantic/pydantic-settings/releases) - [Commits](pydantic/pydantic-settings@v2.3.4...v2.5.2) --- updated-dependencies: - dependency-name: pydantic-settings dependency-type: direct:production update-type: version-update:semver-minor ... Signed-off-by: dependabot[bot] <[email protected]> Co-authored-by: dependabot[bot] <49699333+dependabot[bot]@users.noreply.github.com>
Bumps [pydantic](https://github.com/pydantic/pydantic) from 2.9.0 to 2.9.1. - [Release notes](https://github.com/pydantic/pydantic/releases) - [Changelog](https://github.com/pydantic/pydantic/blob/main/HISTORY.md) - [Commits](pydantic/pydantic@v2.9.0...v2.9.1) --- updated-dependencies: - dependency-name: pydantic dependency-type: direct:production update-type: version-update:semver-patch ... Signed-off-by: dependabot[bot] <[email protected]> Co-authored-by: dependabot[bot] <49699333+dependabot[bot]@users.noreply.github.com>
Bumps mp-api from 0.42.1 to 0.42.2. --- updated-dependencies: - dependency-name: mp-api dependency-type: direct:production update-type: version-update:semver-patch ... Signed-off-by: dependabot[bot] <[email protected]> Co-authored-by: dependabot[bot] <49699333+dependabot[bot]@users.noreply.github.com>
Bumps [sevenn](https://github.com/MDIL-SNU/SevenNet) from 0.9.3 to 0.9.3.post1. - [Release notes](https://github.com/MDIL-SNU/SevenNet/releases) - [Changelog](https://github.com/MDIL-SNU/SevenNet/blob/main/CHANGELOG.md) - [Commits](MDIL-SNU/SevenNet@v0.9.3...v0.9.3.post1) --- updated-dependencies: - dependency-name: sevenn dependency-type: direct:production update-type: version-update:semver-patch ... Signed-off-by: dependabot[bot] <[email protected]> Co-authored-by: dependabot[bot] <49699333+dependabot[bot]@users.noreply.github.com>
Bumps [pydantic](https://github.com/pydantic/pydantic) from 2.9.1 to 2.9.2. - [Release notes](https://github.com/pydantic/pydantic/releases) - [Changelog](https://github.com/pydantic/pydantic/blob/main/HISTORY.md) - [Commits](pydantic/pydantic@v2.9.1...v2.9.2) --- updated-dependencies: - dependency-name: pydantic dependency-type: direct:production update-type: version-update:semver-patch ... Signed-off-by: dependabot[bot] <[email protected]> Co-authored-by: dependabot[bot] <49699333+dependabot[bot]@users.noreply.github.com>
…ct` (materialsproject#988) * Update pyproject.toml * Update pyproject.toml
…lsproject#782) * Move remaining content from common.py to renamed base.py. * Update core.py with skeleton code for openff_job and generate_interchange methods. * Complete Calculation, CalculationInput, and CalculationOutput schemas for classical_md.openmm.tasks.py * Implement BaseOpenMMMaker for classical_md.openmm workflow * Update core jobs for classical_md.openmm to be compatible with new BaseOpenMMMaker * Add MoleculeSpec to classical_md.schemas and modify OpenMMTaskDoc * Implement attribute inheritance logic for base openmm maker and openmm jobs * Add from/as_dict functions for openff topology, interchange, molecule, and quantity * Fix serialization issues with conflicting pydantic versions between Interchange and atomate2 * Implement anneal and production workflows * Update resolve_attr logic to set missing attributes * Change ClassicalMDTaskDocument to OpenMMTaskDocument in base.py * Store interchange intermediate as a JSON string to fix parsing issues * Implement temperature change logic in TempChangeMaker * Improve state reporter to append to state file * Output taskdoc_json file to directory for easy building * Enhance documentation for all components * Implement micromamba for testing environment * Change all docstrings to numpy format * Add CodeCov for classical_md tests * Rename "steps" argument to "n_steps" and "output_steps" to "steps" in CalculationOutput * Add support for writing trajectory to HDF5 file * Implement MDAReporter for trajectory output * Add embed_traj argument to base_openmm_maker * Add traj_blob keyword and switch interchange to type HexBytes * Move classical_md schemas to emmet * Implement OPLS force field support through ligpargen * Create FauxInterchange object for OPLS compatibility * Refactor OpenMMFlowMaker and BaseOpenMMMaker * Add XMLMoleculeFF class for manipulating XML files representing OpenMM-compatible ForceFields * Split utilities and jobs in jobs/opls.py into separate files * Refactor utilities to isolate OpenFF dependency * Add support for MACE-based interchanges * Update OpenMM tutorial * Support BaseOpenMMMaker returning structures * Implement reading and writing of structure to/from OpenMMTaskDocument --------- Co-authored-by: Alex Ganose <[email protected]> Co-authored-by: Orion Cohen <[email protected]> Co-authored-by: Janosh Riebesell <[email protected]>
* flows for ffopt * opt freq works * ffopt working * remove vim swap files and add extensions to gitignore * precommit * Add prev_dir kwarg to qchem jobs and deprecation warning for prev_qchem_dir * linting * cleanup * fix failing set test * slight cleanup * move H2O.xyz file to pytest fixture * make qchem taskdoc task_type more flexible, add tests for ffopt * precommit * remove duplicate frequency_analysis_2 test dir * precommit --------- Co-authored-by: Rohith Srinivaas Mohanakrishnan <[email protected]> Co-authored-by: Rohith Srinivaas Mohanakrishnan <[email protected]> Co-authored-by: Aaron Kaplan <[email protected]> Co-authored-by: esoteric-ephemera <[email protected]>
* starting point for input set docs * remove sentence * correct InputGenerator name in figure * adjust figure size * reflect changes of vasp inputsets now in pymatgen * fix linting * change torchdata version according to materialsproject#940 * change torchdata version according to materialsproject#940 * Update pyproject.toml resolve conflict with changed matgl version
* [WIP] adding surface adsorption calculation flow * [WIP] adding surface adsorption calculation flow * [WIP] adding surface adsorption calculation flow * [WIP] adding surface adsorption calculation flow * [WIP] adding surface adsorption calculation flow * [WIP] adding surface adsorption calculation flow * [WIP] adding surface adsorption calculation flow * [wip] implementing more of jobs and flow in surface adsorption function * [wip] implementing more of jobs and flow in surface adsorption function * [wip] implementing more of jobs and flow in surface adsorption function * [wip] implementing more of jobs and flow in surface adsorption function * [wip] implementing more of jobs and flow in surface adsorption function * [wip] implementing more of jobs and flow in surface adsorption function * [wip] implementing more of jobs and flow in surface adsorption function * [wip] implementing more of jobs and flow in surface adsorption function * [wip] implementing more of jobs and flow in surface adsorption function * temp test on push * fix adsorption in flows and jobs * add document in adsorption of jobs and flows * check format * [wip] implementing test for adsorption workflow * [wip] bug fixing * [wip] bug fixing * [wip] bug fixing * [wip] bug fixing * [wip] bug fixing * [wip] bug fixing * [wip] bug fixing * [wip] bug fixing * [wip] bug fixing * [wip] bug fixing * [wip] bug fixing * [wip] bug fixing * [wip] bug fixing * [wip] bug fixing * [wip] bug fixing * [wip] bug fixing * [wip] bug fixing * [wip] bug fixing * [wip] bug fixing * [wip] bug fixing * [wip] bug fixing * [wip] bug fixing * [wip] bug fixing * [wip] bug fixing * [wip] bug fixing * [wip] bug fixing * [wip] bug fixing * [wip] bug fixing * [wip] bug fixing * [wip] bug fixing * [wip] bug fixing * [wip] bug fixing * [wip] bug fixing * [wip] bug fixing * [wip] bug fixing * [wip] bug fixing * [wip] bug fixing * [wip] bug fixing * [wip] bug fixing * [wip] bug fixing * [wip] updating VASP database * fixes to the input structures 1. using the DFT relaxed structures for molecule & bulk slab instead of raw MP structures. * Using a Molecule object instead of a Structure object for molecule_structure * Add files via upload * Delete tests/test_data/vasp/Au_adsorption/ads_relax_1_3/inputs directory * Delete tests/test_data/vasp/Au_adsorption/ads_relax_2_3/inputs directory * Delete tests/test_data/vasp/Au_adsorption/ads_relax_3_3/inputs directory * Delete tests/test_data/vasp/Au_adsorption/bulk directory * Delete tests/test_data/vasp/Au_adsorption/mol directory * Add files via upload * Add files via upload * [wip] updating the test file * [wip] updating the test file * [wip] updating the test file * [wip] updating the test file * [wip] updating the test file * [wip] updating the test file * [wip] updating the test file * [wip] updating the test file * [wip] updating the test file * [wip] updating the test file * [wip] updating the test file * [wip] updating the test file * [wip] updating the test file * [wip] updating the test_adsorption file * [wip] updating the test_adsorption file * [wip] updating the test_adsorption file * [wip] updating the test_adsorption file * fixing K point mesh * fixing K point mesh * fixing K point mesh * Add files via upload * Add files via upload * Add files via upload * Add files via upload * Add files via upload * Add files via upload * Add files via upload * Add files via upload * Add files via upload * Add files via upload * Add files via upload * Add files via upload * Add files via upload * Add files via upload * Add files via upload * Add files via upload * Add files via upload * Add files via upload * Add files via upload * fixing K point mesh * fixing K point mesh * fixing K point mesh * fixing K point mesh * fixing K point mesh * fixing K point mesh * fixing K point mesh * fixing K point mesh * fixing k points and creating a schema * fixing k points and creating a schema * creating a schema * creating a schema * creating a schema --------- Co-authored-by: Xin_Chen <[email protected]> Co-authored-by: Xin Chen <[email protected]> Co-authored-by: Hrushikesh Sahasrabuddhe <[email protected]>
…roject#940) - Add ASE base calculator classes from forcefield library - Add tests for ASE calculators, refactor forcefields - Add static makers - Add tblite dependence to ASE in toml - Migrate forcefield MD base class to ASE - Add barebones tests for ASE MD jobs - Generalize to allow molecules in ASE calculations - Make tblite dependence optional - Move forcefield strict version pins to separate toml block - Refactor naming, enumify and lazy load MD dynamics modules - Make Ase{Structure,Molecule}TaskDoc construction a single function - Change ASE and forcefield result from dict to BaseModel - Ensure ASE and forcefield result docs are subscriptable - Add "ionic_steps" to DATA_OBJECTS - Add 'elapsed_time' and 'tags' to ASE schemas - Add timing to ASE runs - Define basic ASE job schema; remove task_doc_kwargs from ASE in favor of explicit kwargs - Revise ionic_step storage (only for MD) - Add option to pass forcefield name as str without MLFF prefix or as enum - Add deprecation warnings to all predefined MLFF makers (static, relax, MD) - Correct typing of atoms in AseRelaxer - Add tblite to optional ase-ext and strict requirements - Remove dependence on deprecated forcefield makers - Make default calc kwargs and ensure these are loaded when not specified by user - Remove Frechet cell filter safety checks - Make MD ensembles an enum - Move ASE tests to separate test run - Add ASE to phonon supported codes, enforce string literal in BasePhononMaker - Fix potential Pydantic validation error if Ase(MD|Relax)Maker.calculator has no name --------- Co-authored-by: orionarcher <[email protected]> Co-authored-by: Janosh Riebesell <[email protected]>
* obj.__class__.__name__ -> type(maker).__name__ * bump ruff target-version to py310 and fix errors * pyproject bump requires-python = ">=3.9", testing.yml drop 3.9 CI, README.md add badge showing min supported Python version * missed some python-version: 3.9 in GH wfs * fix outdated docs saying atomate2 supports py3.8+ * add Python 3.12 to supported versions and test in CI * fix multiple level 1 headings in docs/user/codes/openmm.md * quippy-ase==0.9.14; python_version < '3.12' * "tblite>=0.3.0; python_version < '3.12'" * try zip(strict=True) everywhere * ruff --------- Co-authored-by: Alex Ganose <[email protected]>
* Excise openff dependency from openmm testing * Remove commmented out code * Update src/atomate2/openmm/jobs/base.py Co-authored-by: Janosh Riebesell <[email protected]> * Respond to Yanosh PR and fix type of OpenMM Flow * Fix typo, lint * Add dataclass tag where needed --------- Co-authored-by: Janosh Riebesell <[email protected]>
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…aterialsproject#996) * Fix `prev_dir` behavior in `MPGGAStaticMaker` * Set `inherit_incar=False` throughout MP jobs. * Add a test * add assert maker.input_set_generator.inherit_incar is False to all MP job tests --------- Co-authored-by: Janosh Riebesell <[email protected]>
* move ase tests to separate test run, use pytest-split on rest of tests, 3 runs per linux version * add test durations for split * update test split, run notebook test as separate test, update test time * move jupyter notebook test into ase * tweak some clean_dir to tmp_dir to prevent unncessary test file creation * reduce to 4 splits * go back to 3 splits * try to get better ci timing estimate per @janosh's suggestion * fix test split cmd * revert pytest split change for separate pr * sync with ase branch and add test split logic / times * tweak wf * change pytest split algo, see if 5 splits works better for balancing * change to 3 splits * change gruneisen test for time use - just make phonon maker cheaper * add ase to phonon supported codes, enforce string literal in BasePhononMaker * update timing for gruneisen * try to fix ci test wf * ci test wf * merge conflict fixes, try reorg tests * pcmt, other tweaks * remove lingering ase frechet filter remarks --------- Co-authored-by: Janosh Riebesell <[email protected]>
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