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Bumps [rexml](https://github.com/ruby/rexml) from 3.3.9 to 3.4.2. - [Release notes](https://github.com/ruby/rexml/releases) - [Changelog](https://github.com/ruby/rexml/blob/master/NEWS.md) - [Commits](ruby/rexml@v3.3.9...v3.4.2) --- updated-dependencies: - dependency-name: rexml dependency-version: 3.4.2 dependency-type: indirect ... Signed-off-by: dependabot[bot] <support@github.com> Co-authored-by: dependabot[bot] <49699333+dependabot[bot]@users.noreply.github.com>
* pre-commit autoupdate updates: - [github.com/astral-sh/ruff-pre-commit: v0.12.11 → v0.13.3](astral-sh/ruff-pre-commit@v0.12.11...v0.13.3) - [github.com/pre-commit/mirrors-mypy: v1.17.1 → v1.18.2](pre-commit/mirrors-mypy@v1.17.1...v1.18.2) - [github.com/MarcoGorelli/cython-lint: v0.16.7 → v0.17.0](MarcoGorelli/cython-lint@v0.16.7...v0.17.0) - [github.com/adamchainz/blacken-docs: 1.19.1 → 1.20.0](adamchainz/blacken-docs@1.19.1...1.20.0) - [github.com/RobertCraigie/pyright-python: v1.1.404 → v1.1.406](RobertCraigie/pyright-python@v1.1.404...v1.1.406) * pre-commit auto-fixes --------- Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com>
* replace some print with log * rename _logger to logger * more print -> logger * use xfail instead of skip for openbabel on windows materialsproject#4007 * replacement print with logger.info * remove prints in tests * replace from warnings import warn * fix stdout check * fix misleading var name for percentage
* Fix indexing error * Add additional unit test for Procar
* replace double quotes with single quotes * remove seemingly unnecessary deepcopy * add type * clean up test for as_dict: TODO: reduced_dict doesn't reduce charge * fix charge reduction in ion reduced dict * add missing tests * pre-commit fix * add test for pass-thru case for as_reduced_dict
…ately (materialsproject#4498) * allows for setting termination_ftol for film and substrate slabs separately * termination_ftol test * pre-commit auto-fixes * correction * pre-commit auto-fixes * correction * docstring * rename * pre-commit auto-fixes * correction * Update coherent_interfaces.py --------- Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com> Co-authored-by: Shyue Ping Ong <shyuep@users.noreply.github.com>
…, remove `fdint` from optional dependency, doc/test clean up for `matproj` (materialsproject#4501) * fix typo materialsproject#4494 (comment) * doc tweak * fix pre-commit mypy locally (not sure if there will be better way) mypy.....................................................................Failed - hook id: mypy - exit code: 2 src/pymatgen/io/core.py: error: Duplicate module named "core" (also at "src/pymatgen/core/__init__.py") src/pymatgen/io/core.py: note: See https://mypy.readthedocs.io/en/stable/running_mypy.html#mapping-file-paths-to-modules for more info src/pymatgen/io/core.py: note: Common resolutions include: a) using --exclude to avoid checking one of them, b) adding __init__.py somewhere, c) using --explicit-package-bases or adjusting MYPYPATH Found 1 error in 1 file (errors prevented further checking) * cleanup doc * comment out `fdint` as dependency as it cannot be installed correctly * more descriptive test skip reason * google style docstring * add timeout to request * remove deprecated args * fix pre-commit mypy errors --------- Co-authored-by: Shyue Ping Ong <shyuep@users.noreply.github.com>
* add wikipedia sources for atomic mass and bulk modulus * check status for wikipedia request * add references or TODOs when no reference found * regenerate ptable * revert redhat yaml formatter change * looks like many sources are webelements.com
* bug fixes + pytest xdist * mypy * typo * rm xfail, allow kpts_weights to be numpy array on input * revert xfail * rename sorting func * cli typo --------- Signed-off-by: Shyue Ping Ong <shyuep@users.noreply.github.com> Co-authored-by: Shyue Ping Ong <shyuep@users.noreply.github.com>
…t#4520) `_config_dict["POTCAR"]` was being modified in-place during Yb PSP warning check this caused `user_potcar_settings` to be permanently merged into `_config_dict["POTCAR"]`, might lead to incorrect POTCAR settings in subsequent operations
…erature" and "electrical resistivity" (materialsproject#4515) * make "Common oxidation states" consistent with wikipedia * verify Critical temperature with wikipedia * update "Electrical resistivity" to wikipedia * update test for Al electrical resistivity to 2.650 10−8 Ωm * move Species test back into TestSpecies * only check electronic structure when data available * a random type change * add ground state electronic configuration for Rf https://physics.nist.gov/cgi-bin/ASD/ie.pl?spectra=Rf&units=1&at_num_out=on&el_name_out=on&seq_out=on&shells_out=on&level_out=on&e_out=0&unc_out=on&biblio=on
Comment out abinit netcdf tests.
Signed-off-by: Seán Kavanagh <51478689+kavanase@users.noreply.github.com>
* linear_slice loosen type requirement * use dynamic type for copy of volumerticData
* use `from typing import XXX` over `import typing` * add types for io.common * use asarray when it could already be array
…terialsproject-master4
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Sync from main fork + linting fixes