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Bump ase from 3.25.0 to 3.26.0 (#2879)
Bumps [ase](https://gitlab.com/ase/ase) from 3.25.0 to 3.26.0. <details> <summary>Commits</summary> <ul> <li><a href="https://gitlab.com/ase/ase/commit/6c965f46a9449cbea275a6cc11fefb82da7df4bf"><code>6c965f4</code></a> be sure to install the build package</li> <li><a href="https://gitlab.com/ase/ase/commit/ad82f8063d3b1d5e088dd1696ad6cf1e8dbc323b"><code>ad82f80</code></a> ASE version 3.26.0</li> <li><a href="https://gitlab.com/ase/ase/commit/072256ec540627dfbe95804db8a08ad747bf3c85"><code>072256e</code></a> avoid changing branches when preparing releases</li> <li><a href="https://gitlab.com/ase/ase/commit/bf1ca71eb8b657160e56488ea518192a5441da1f"><code>bf1ca71</code></a> automatic creation of (non-final-release) tag</li> <li><a href="https://gitlab.com/ase/ase/commit/55e8f059a160c784fb817b3cbd918dcd93b3a777"><code>55e8f05</code></a> adapt the &quot;distribution package&quot; job and make it run on tags</li> <li><a href="https://gitlab.com/ase/ase/commit/0fb4eaef7b0fae99d0a0946f2434927b0a74afb0"><code>0fb4eae</code></a> Merge branch 'gpaw-update-test' into 'master'</li> <li><a href="https://gitlab.com/ase/ase/commit/7b588a7d833cdbaee6293c307b8f4e7216029ea8"><code>7b588a7</code></a> ruff</li> <li><a href="https://gitlab.com/ase/ase/commit/36bd9d98625f37036b3b3630a52452e8d41b9628"><code>36bd9d9</code></a> less strict about slow imports</li> <li><a href="https://gitlab.com/ase/ase/commit/bba72d5105b2f5b909654592e39fe31d71f71a4a"><code>bba72d5</code></a> avoid calc.set() when using gpaw</li> <li><a href="https://gitlab.com/ase/ase/commit/1c31a105729c7cb8e637f08f60cbea3c3d6cf564"><code>1c31a10</code></a> Merge branch 'read-gpaw-text-fix' into 'master'</li> <li>Additional commits viewable in <a href="https://gitlab.com/ase/ase/compare/3.25.0...3.26.0">compare view</a></li> </ul> </details> <br /> [![Dependabot compatibility score](https://dependabot-badges.githubapp.com/badges/compatibility_score?dependency-name=ase&package-manager=pip&previous-version=3.25.0&new-version=3.26.0)](https://docs.github.com/en/github/managing-security-vulnerabilities/about-dependabot-security-updates#about-compatibility-scores) Dependabot will resolve any conflicts with this PR as long as you don't alter it yourself. You can also trigger a rebase manually by commenting `@dependabot rebase`. [//]: # (dependabot-automerge-start) [//]: # (dependabot-automerge-end) --- <details> <summary>Dependabot commands and options</summary> <br /> You can trigger Dependabot actions by commenting on this PR: - `@dependabot rebase` will rebase this PR - `@dependabot recreate` will recreate this PR, overwriting any edits that have been made to it - `@dependabot merge` will merge this PR after your CI passes on it - `@dependabot squash and merge` will squash and merge this PR after your CI passes on it - `@dependabot cancel merge` will cancel a previously requested merge and block automerging - `@dependabot reopen` will reopen this PR if it is closed - `@dependabot close` will close this PR and stop Dependabot recreating it. You can achieve the same result by closing it manually - `@dependabot show <dependency name> ignore conditions` will show all of the ignore conditions of the specified dependency - `@dependabot ignore this major version` will close this PR and stop Dependabot creating any more for this major version (unless you reopen the PR or upgrade to it yourself) - `@dependabot ignore this minor version` will close this PR and stop Dependabot creating any more for this minor version (unless you reopen the PR or upgrade to it yourself) - `@dependabot ignore this dependency` will close this PR and stop Dependabot creating any more for this dependency (unless you reopen the PR or upgrade to it yourself) </details> Signed-off-by: dependabot[bot] <support@github.com> Co-authored-by: dependabot[bot] <49699333+dependabot[bot]@users.noreply.github.com>
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pyproject.toml

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@@ -26,7 +26,7 @@ classifiers = [
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]
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requires-python = ">=3.10"
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dependencies = [
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"ase>=3.25.0", # for Atoms object and calculators
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"ase>=3.26.0", # for Atoms object and calculators
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"custodian>=2025.5.12", # for automated error corrections
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"emmet-core>=0.84.6", # for pre-made schemas
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"frozendict>=2.4.6", # for caching of dictionaries in @lru_cache

src/quacc/schemas/ase.py

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directory = self.directory or final_atoms.calc.directory
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# Check convergence
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is_converged = dyn.converged()
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is_converged = dyn.converged(dyn.optimizable.get_gradient())
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if check_convergence and not is_converged:
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msg = f"Optimization did not converge. Refer to {directory}"
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raise RuntimeError(msg)

tests/requirements.txt

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ase==3.25.0
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ase==3.26.0
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custodian==2025.5.12
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emmet-core==0.84.9
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frozendict==2.4.6

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