Pull from materialsproject [WIP] #10
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that actually uses it.
enough not to cause problems.
run in individual tmp directories.
* Testing merge_sites with a structure with one site * Skip merging when the structure contains only a single site * Clean up * pre-commit auto-fixes --------- Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com>
to obtain various properties from UMLIP conveniently.
Signed-off-by: Seán Kavanagh <[email protected]>
* linear_slice loosen type requirement * use dynamic type for copy of volumerticData
Co-authored-by: Shyue Ping Ong <[email protected]>
updates: - [github.com/astral-sh/ruff-pre-commit: v0.13.3 → v0.14.3](astral-sh/ruff-pre-commit@v0.13.3...v0.14.3) - [github.com/MarcoGorelli/cython-lint: v0.17.0 → v0.18.1](MarcoGorelli/cython-lint@v0.17.0...v0.18.1) - [github.com/RobertCraigie/pyright-python: v1.1.406 → v1.1.407](RobertCraigie/pyright-python@v1.1.406...v1.1.407) Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com>
…en.io.wannier90.Unk (#4535) * fix mypy for wavecar class * accept PathLike objects in Unk reader
See #4536 Signed-off-by: Matt Horton <[email protected]>
) * NUPDOWN should be float? https://www.vasp.at/wiki/NUPDOWN NUPDOWN = [positive real] Default: NUPDOWN = not set Description: Sets the difference between the number of electrons in the up and down spin components. Allows calculations for a specific spin multiplet, i.e. the difference of the number of electrons in the up and down spin component will be kept fixed to the specified value. There is a word of caution required: If NUPDOWN is set in the INCAR file the initial moment for the charge density should be the same. Otherwise convergence can slow down. When starting from atomic charge densities (ICHARG=2), VASP will try to do this automatically by setting MAGMOM to NUPDOWN/NIONS. The user can of course overwrite this default by specifying a different MAGMOM (which should still result in the correct total moment). If one initializes the charge density from the one-electron wavefunctions, the initial moment is always correct, because VASP "pushes" the required number of electrons from the down to the up component. Initializing the charge density from the CHGCAR file (ICHARG=1), however, the initial moment is usually incorrect! If no value is set (or NUPDOWN=-1) a full relaxation will be performed. This is also the default. * reuse incar_parameters.json in `proc_val` to determine INCAR tag type * make proc_val more permissive: not run when type differs from recording
… with backslash, fix handling of `!` as comment marker (#4518) * fix dict-index-missing-items * remove unnecessary ignore tag * rename similar_params to same * enhance incar parsing of backslash/multi-line str, fix ! comment handling test enhance incar parsing of backslash and multi-line str, fix ! comment handle fix most issues: multi-line str still doesn't work almost there, one statement in comment should not be parsed guess it's fine to strip multi-line string I guess ;! is not a valid use case, ; is meant to connect to statements oops, looks like comment would be parsed fix test first working version
* remove pdm dev-dependency section in pyproject (likely not needed?) fb6ba71 * clean up tool.coverage exclude section remove self explanatory comment * skip netcdf4 test in Linux CI >=1.6.5, clean up tests xfail for netcdf4 in ubuntu CI * test and build Python 3.14 wheels fail back to 3.13 for lint as pyright is not installable revert win to 3.11 for now (cannot recreate locally) resolve to highest in Ubuntu fix different err msg in 3.14 ➜ temp uv run -p 3.13 test_index.py Traceback (most recent call last): File "/Users/yang/developer/temp/test_index.py", line 1, in <module> print(["a"].index(1)) ~~~~~~~~~~~^^^ ValueError: 1 is not in list ➜ temp uv run -p 3.14 test_index.py Traceback (most recent call last): File "/Users/yang/developer/temp/test_index.py", line 1, in <module> print(["a"].index(1)) ~~~~~~~~~~~^^^ ValueError: list.index(x): x not in list skip netcdf4 in 3.13 skip more py 3.14 incompatible deps matcalc seems installable on python 3.13 and 3.14 skip more packages that doesn't support 3.14 now remove pin for pure python analysis-alloy remove comment drop openai pin unblock h5py unpin netcdf4 --------- Co-authored-by: Matt Horton <[email protected]>
* Removed extra copy of entry data from phase diagram serialization. * Serialized qhull_entries as list of indices instead of list of entries. * pre-commit auto-fixes * Added phase diagram serialization backwards compatibilty. * Removed accidental side effects of PhaseDiagram.from_dict(). --------- Co-authored-by: Felix Adams <[email protected]> Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com> Co-authored-by: Shyue Ping Ong <[email protected]> Co-authored-by: Matt Horton <[email protected]>
) * fix types for entry processing in phase diagram and compatibility - Updated type hints in `PatchedPhaseDiagram` to use `Entry` instead of `PDEntry`. - Introduced `TypeVarAnyEntry` for correct Entry subclass inference on Compatibility.process_entries return types * add missing import * update internal method signatures to match public API
) * opt * pre-commit auto-fixes --------- Signed-off-by: Ahmad Lutfi <[email protected]> Co-authored-by: lutfia95 <[email protected]> Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com>
Signed-off-by: ThomasWarford <[email protected]>
updates: - [github.com/astral-sh/ruff-pre-commit: v0.14.3 → v0.14.7](astral-sh/ruff-pre-commit@v0.14.3...v0.14.7) - [github.com/pre-commit/mirrors-mypy: v1.18.2 → v1.19.0](pre-commit/mirrors-mypy@v1.18.2...v1.19.0) - [github.com/igorshubovych/markdownlint-cli: v0.45.0 → v0.46.0](igorshubovych/markdownlint-cli@v0.45.0...v0.46.0) - [github.com/kynan/nbstripout: 0.8.1 → 0.8.2](kynan/nbstripout@0.8.1...0.8.2) Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com>
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Summary
Pull updates from materialsproject master to make this branch compatible with python 3.9. Only take commits up until version 2022.1.20 (January 20, 2022).
TODO (if any)
Need to test this branch to ensure it functions and can be installed on python 3.9 (and possible 3.8 and 3.10)
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