v0.2.19 #668
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Bumps [actions/checkout](https://github.com/actions/checkout) from 2 to 4. <details> <summary>Release notes</summary> <p><em>Sourced from <a href="https://github.com/actions/checkout/releases">actions/checkout's releases</a>.</em></p> <blockquote> <h2>v4.0.0</h2> <h2>What's Changed</h2> <ul> <li>Update default runtime to node20 by <a href="https://github.com/takost"><code>@takost</code></a> in <a href="https://redirect.github.com/actions/checkout/pull/1436">actions/checkout#1436</a></li> <li>Support fetching without the --progress option by <a href="https://github.com/simonbaird"><code>@simonbaird</code></a> in <a href="https://redirect.github.com/actions/checkout/pull/1067">actions/checkout#1067</a></li> <li>Release 4.0.0 by <a href="https://github.com/takost"><code>@takost</code></a> in <a href="https://redirect.github.com/actions/checkout/pull/1447">actions/checkout#1447</a></li> </ul> <h2>New Contributors</h2> <ul> <li><a href="https://github.com/takost"><code>@takost</code></a> made their first contribution in <a href="https://redirect.github.com/actions/checkout/pull/1436">actions/checkout#1436</a></li> <li><a href="https://github.com/simonbaird"><code>@simonbaird</code></a> made their first contribution in <a href="https://redirect.github.com/actions/checkout/pull/1067">actions/checkout#1067</a></li> </ul> <p><strong>Full Changelog</strong>: <a href="https://github.com/actions/checkout/compare/v3...v4.0.0">https://github.com/actions/checkout/compare/v3...v4.0.0</a></p> <h2>v3.6.0</h2> <h2>What's Changed</h2> <ul> <li>Mark test scripts with Bash'isms to be run via Bash by <a href="https://github.com/dscho"><code>@dscho</code></a> in <a href="https://redirect.github.com/actions/checkout/pull/1377">actions/checkout#1377</a></li> <li>Add option to fetch tags even if fetch-depth > 0 by <a href="https://github.com/RobertWieczoreck"><code>@RobertWieczoreck</code></a> in <a href="https://redirect.github.com/actions/checkout/pull/579">actions/checkout#579</a></li> <li>Release 3.6.0 by <a href="https://github.com/luketomlinson"><code>@luketomlinson</code></a> in <a href="https://redirect.github.com/actions/checkout/pull/1437">actions/checkout#1437</a></li> </ul> <h2>New Contributors</h2> <ul> <li><a href="https://github.com/RobertWieczoreck"><code>@RobertWieczoreck</code></a> made their first contribution in <a href="https://redirect.github.com/actions/checkout/pull/579">actions/checkout#579</a></li> <li><a href="https://github.com/luketomlinson"><code>@luketomlinson</code></a> made their first contribution in <a href="https://redirect.github.com/actions/checkout/pull/1437">actions/checkout#1437</a></li> </ul> <p><strong>Full Changelog</strong>: <a href="https://github.com/actions/checkout/compare/v3.5.3...v3.6.0">https://github.com/actions/checkout/compare/v3.5.3...v3.6.0</a></p> <h2>v3.5.3</h2> <h2>What's Changed</h2> <ul> <li>Fix: Checkout Issue in self hosted runner due to faulty submodule check-ins by <a href="https://github.com/megamanics"><code>@megamanics</code></a> in <a href="https://redirect.github.com/actions/checkout/pull/1196">actions/checkout#1196</a></li> <li>Fix typos found by codespell by <a href="https://github.com/DimitriPapadopoulos"><code>@DimitriPapadopoulos</code></a> in <a href="https://redirect.github.com/actions/checkout/pull/1287">actions/checkout#1287</a></li> <li>Add support for sparse checkouts by <a href="https://github.com/dscho"><code>@dscho</code></a> and <a href="https://github.com/dfdez"><code>@dfdez</code></a> in <a href="https://redirect.github.com/actions/checkout/pull/1369">actions/checkout#1369</a></li> <li>Release v3.5.3 by <a href="https://github.com/TingluoHuang"><code>@TingluoHuang</code></a> in <a href="https://redirect.github.com/actions/checkout/pull/1376">actions/checkout#1376</a></li> </ul> <h2>New Contributors</h2> <ul> <li><a href="https://github.com/megamanics"><code>@megamanics</code></a> made their first contribution in <a href="https://redirect.github.com/actions/checkout/pull/1196">actions/checkout#1196</a></li> <li><a href="https://github.com/DimitriPapadopoulos"><code>@DimitriPapadopoulos</code></a> made their first contribution in <a href="https://redirect.github.com/actions/checkout/pull/1287">actions/checkout#1287</a></li> <li><a href="https://github.com/dfdez"><code>@dfdez</code></a> made their first contribution in <a href="https://redirect.github.com/actions/checkout/pull/1369">actions/checkout#1369</a></li> </ul> <p><strong>Full Changelog</strong>: <a href="https://github.com/actions/checkout/compare/v3...v3.5.3">https://github.com/actions/checkout/compare/v3...v3.5.3</a></p> <h2>v3.5.2</h2> <h2>What's Changed</h2> <ul> <li>Fix: Use correct API url / endpoint in GHES by <a href="https://github.com/fhammerl"><code>@fhammerl</code></a> in <a href="https://redirect.github.com/actions/checkout/pull/1289">actions/checkout#1289</a> based on <a href="https://redirect.github.com/actions/checkout/issues/1286">#1286</a> by <a href="https://github.com/1newsr"><code>@1newsr</code></a></li> </ul> <p><strong>Full Changelog</strong>: <a href="https://github.com/actions/checkout/compare/v3.5.1...v3.5.2">https://github.com/actions/checkout/compare/v3.5.1...v3.5.2</a></p> <h2>v3.5.1</h2> <h2>What's Changed</h2> <ul> <li>Improve checkout performance on Windows runners by upgrading <code>@actions/github</code> dependency by <a href="https://github.com/BrettDong"><code>@BrettDong</code></a> in <a href="https://redirect.github.com/actions/checkout/pull/1246">actions/checkout#1246</a></li> </ul> <h2>New Contributors</h2> <ul> <li><a href="https://github.com/BrettDong"><code>@BrettDong</code></a> made their first contribution in <a href="https://redirect.github.com/actions/checkout/pull/1246">actions/checkout#1246</a></li> </ul> <!-- raw HTML omitted --> </blockquote> <p>... (truncated)</p> </details> <details> <summary>Changelog</summary> <p><em>Sourced from <a href="https://github.com/actions/checkout/blob/main/CHANGELOG.md">actions/checkout's changelog</a>.</em></p> <blockquote> <h1>Changelog</h1> <h2>v4.1.2</h2> <ul> <li>Fix: Disable sparse checkout whenever <code>sparse-checkout</code> option is not present <a href="https://github.com/dscho"><code>@dscho</code></a> in <a href="https://redirect.github.com/actions/checkout/pull/1598">actions/checkout#1598</a></li> </ul> <h2>v4.1.1</h2> <ul> <li>Correct link to GitHub Docs by <a href="https://github.com/peterbe"><code>@peterbe</code></a> in <a href="https://redirect.github.com/actions/checkout/pull/1511">actions/checkout#1511</a></li> <li>Link to release page from what's new section by <a href="https://github.com/cory-miller"><code>@cory-miller</code></a> in <a href="https://redirect.github.com/actions/checkout/pull/1514">actions/checkout#1514</a></li> </ul> <h2>v4.1.0</h2> <ul> <li><a href="https://redirect.github.com/actions/checkout/pull/1396">Add support for partial checkout filters</a></li> </ul> <h2>v4.0.0</h2> <ul> <li><a href="https://redirect.github.com/actions/checkout/pull/1067">Support fetching without the --progress option</a></li> <li><a href="https://redirect.github.com/actions/checkout/pull/1436">Update to node20</a></li> </ul> <h2>v3.6.0</h2> <ul> <li><a href="https://redirect.github.com/actions/checkout/pull/1377">Fix: Mark test scripts with Bash'isms to be run via Bash</a></li> <li><a href="https://redirect.github.com/actions/checkout/pull/579">Add option to fetch tags even if fetch-depth > 0</a></li> </ul> <h2>v3.5.3</h2> <ul> <li><a href="https://redirect.github.com/actions/checkout/pull/1196">Fix: Checkout fail in self-hosted runners when faulty submodule are checked-in</a></li> <li><a href="https://redirect.github.com/actions/checkout/pull/1287">Fix typos found by codespell</a></li> <li><a href="https://redirect.github.com/actions/checkout/pull/1369">Add support for sparse checkouts</a></li> </ul> <h2>v3.5.2</h2> <ul> <li><a href="https://redirect.github.com/actions/checkout/pull/1289">Fix api endpoint for GHES</a></li> </ul> <h2>v3.5.1</h2> <ul> <li><a href="https://redirect.github.com/actions/checkout/pull/1246">Fix slow checkout on Windows</a></li> </ul> <h2>v3.5.0</h2> <ul> <li><a href="https://redirect.github.com/actions/checkout/pull/1237">Add new public key for known_hosts</a></li> </ul> <h2>v3.4.0</h2> <ul> <li><a href="https://redirect.github.com/actions/checkout/pull/1209">Upgrade codeql actions to v2</a></li> <li><a href="https://redirect.github.com/actions/checkout/pull/1210">Upgrade dependencies</a></li> <li><a href="https://redirect.github.com/actions/checkout/pull/1225">Upgrade <code>@actions/io</code></a></li> </ul> <h2>v3.3.0</h2> <ul> <li><a href="https://redirect.github.com/actions/checkout/pull/1045">Implement branch list using callbacks from exec function</a></li> <li><a href="https://redirect.github.com/actions/checkout/pull/1050">Add in explicit reference to private checkout options</a></li> <li>[Fix comment typos (that got added in <a href="https://redirect.github.com/actions/checkout/issues/770">#770</a>)](<a href="https://redirect.github.com/actions/checkout/pull/1057">actions/checkout#1057</a>)</li> </ul> <h2>v3.2.0</h2> <ul> <li><a href="https://redirect.github.com/actions/checkout/pull/942">Add GitHub Action to perform release</a></li> <li><a href="https://redirect.github.com/actions/checkout/pull/967">Fix status badge</a></li> <li><a href="https://redirect.github.com/actions/checkout/pull/1002">Replace datadog/squid with ubuntu/squid Docker image</a></li> <li><a href="https://redirect.github.com/actions/checkout/pull/964">Wrap pipeline commands for submoduleForeach in quotes</a></li> <li><a href="https://redirect.github.com/actions/checkout/pull/1029">Update <code>@actions/io</code> to 1.1.2</a></li> </ul> <!-- raw HTML omitted --> </blockquote> <p>... (truncated)</p> </details> <details> <summary>Commits</summary> <ul> <li><a href="https://github.com/actions/checkout/commit/b4ffde65f46336ab88eb53be808477a3936bae11"><code>b4ffde6</code></a> Link to release page from what's new section (<a href="https://redirect.github.com/actions/checkout/issues/1514">#1514</a>)</li> <li><a href="https://github.com/actions/checkout/commit/8530928916aaef40f59e6f221989ccb31f5759e7"><code>8530928</code></a> Correct link to GitHub Docs (<a href="https://redirect.github.com/actions/checkout/issues/1511">#1511</a>)</li> <li><a href="https://github.com/actions/checkout/commit/7cdaf2fbc075e6f3b9ca94cfd6cec5adc8a75622"><code>7cdaf2f</code></a> Update CODEOWNERS to Launch team (<a href="https://redirect.github.com/actions/checkout/issues/1510">#1510</a>)</li> <li><a href="https://github.com/actions/checkout/commit/8ade135a41bc03ea155e62e844d188df1ea18608"><code>8ade135</code></a> Prepare 4.1.0 release (<a href="https://redirect.github.com/actions/checkout/issues/1496">#1496</a>)</li> <li><a href="https://github.com/actions/checkout/commit/c533a0a4cfc4962971818edcfac47a2899e69799"><code>c533a0a</code></a> Add support for partial checkout filters (<a href="https://redirect.github.com/actions/checkout/issues/1396">#1396</a>)</li> <li><a href="https://github.com/actions/checkout/commit/72f2cec99f417b1a1c5e2e88945068983b7965f9"><code>72f2cec</code></a> Update README.md for V4 (<a href="https://redirect.github.com/actions/checkout/issues/1452">#1452</a>)</li> <li><a href="https://github.com/actions/checkout/commit/3df4ab11eba7bda6032a0b82a6bb43b11571feac"><code>3df4ab1</code></a> Release 4.0.0 (<a href="https://redirect.github.com/actions/checkout/issues/1447">#1447</a>)</li> <li><a href="https://github.com/actions/checkout/commit/8b5e8b768746b50394015010d25e690bfab9dfbc"><code>8b5e8b7</code></a> Support fetching without the --progress option (<a href="https://redirect.github.com/actions/checkout/issues/1067">#1067</a>)</li> <li><a href="https://github.com/actions/checkout/commit/97a652b80035363df47baee5031ec8670b8878ac"><code>97a652b</code></a> Update default runtime to node20 (<a href="https://redirect.github.com/actions/checkout/issues/1436">#1436</a>)</li> <li><a href="https://github.com/actions/checkout/commit/f43a0e5ff2bd294095638e18286ca9a3d1956744"><code>f43a0e5</code></a> Release 3.6.0 (<a href="https://redirect.github.com/actions/checkout/issues/1437">#1437</a>)</li> <li>Additional commits viewable in <a href="https://github.com/actions/checkout/compare/v2...v4">compare view</a></li> </ul> </details> <br /> [](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. 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Bumps [actions/setup-python](https://github.com/actions/setup-python) from 2 to 5. <details> <summary>Release notes</summary> <p><em>Sourced from <a href="https://github.com/actions/setup-python/releases">actions/setup-python's releases</a>.</em></p> <blockquote> <h2>v5.0.0</h2> <h2>What's Changed</h2> <p>In scope of this release, we update node version runtime from node16 to node20 (<a href="https://redirect.github.com/actions/setup-python/pull/772">actions/setup-python#772</a>). Besides, we update dependencies to the latest versions.</p> <p><strong>Full Changelog</strong>: <a href="https://github.com/actions/setup-python/compare/v4.8.0...v5.0.0">https://github.com/actions/setup-python/compare/v4.8.0...v5.0.0</a></p> <h2>v4.8.0</h2> <h2>What's Changed</h2> <p>In scope of this release we added support for GraalPy (<a href="https://redirect.github.com/actions/setup-python/pull/694">actions/setup-python#694</a>). You can use this snippet to set up GraalPy:</p> <pre lang="yaml"><code>steps: - uses: actions/checkout@v4 - uses: actions/setup-python@v4 with: python-version: 'graalpy-22.3' - run: python my_script.py </code></pre> <p>Besides, the release contains such changes as:</p> <ul> <li>Trim python version when reading from file by <a href="https://github.com/FerranPares"><code>@FerranPares</code></a> in <a href="https://redirect.github.com/actions/setup-python/pull/628">actions/setup-python#628</a></li> <li>Use non-deprecated versions in examples by <a href="https://github.com/jeffwidman"><code>@jeffwidman</code></a> in <a href="https://redirect.github.com/actions/setup-python/pull/724">actions/setup-python#724</a></li> <li>Change deprecation comment to past tense by <a href="https://github.com/jeffwidman"><code>@jeffwidman</code></a> in <a href="https://redirect.github.com/actions/setup-python/pull/723">actions/setup-python#723</a></li> <li>Bump <code>@babel/traverse</code> from 7.9.0 to 7.23.2 by <a href="https://github.com/dependabot"><code>@dependabot</code></a> in <a href="https://redirect.github.com/actions/setup-python/pull/743">actions/setup-python#743</a></li> <li>advanced-usage.md: Encourage the use actions/checkout@v4 by <a href="https://github.com/cclauss"><code>@cclauss</code></a> in <a href="https://redirect.github.com/actions/setup-python/pull/729">actions/setup-python#729</a></li> <li>Examples now use checkout@v4 by <a href="https://github.com/simonw"><code>@simonw</code></a> in <a href="https://redirect.github.com/actions/setup-python/pull/738">actions/setup-python#738</a></li> <li>Update actions/checkout to v4 by <a href="https://github.com/dmitry-shibanov"><code>@dmitry-shibanov</code></a> in <a href="https://redirect.github.com/actions/setup-python/pull/761">actions/setup-python#761</a></li> </ul> <h2>New Contributors</h2> <ul> <li><a href="https://github.com/FerranPares"><code>@FerranPares</code></a> made their first contribution in <a href="https://redirect.github.com/actions/setup-python/pull/628">actions/setup-python#628</a></li> <li><a href="https://github.com/timfel"><code>@timfel</code></a> made their first contribution in <a href="https://redirect.github.com/actions/setup-python/pull/694">actions/setup-python#694</a></li> <li><a href="https://github.com/jeffwidman"><code>@jeffwidman</code></a> made their first contribution in <a href="https://redirect.github.com/actions/setup-python/pull/724">actions/setup-python#724</a></li> </ul> <p><strong>Full Changelog</strong>: <a href="https://github.com/actions/setup-python/compare/v4...v4.8.0">https://github.com/actions/setup-python/compare/v4...v4.8.0</a></p> <h2>v4.7.1</h2> <h2>What's Changed</h2> <ul> <li>Bump word-wrap from 1.2.3 to 1.2.4 by <a href="https://github.com/dependabot"><code>@dependabot</code></a> in <a href="https://redirect.github.com/actions/setup-python/pull/702">actions/setup-python#702</a></li> <li>Add range validation for toml files by <a href="https://github.com/dmitry-shibanov"><code>@dmitry-shibanov</code></a> in <a href="https://redirect.github.com/actions/setup-python/pull/726">actions/setup-python#726</a></li> </ul> <p><strong>Full Changelog</strong>: <a href="https://github.com/actions/setup-python/compare/v4...v4.7.1">https://github.com/actions/setup-python/compare/v4...v4.7.1</a></p> <h2>v4.7.0</h2> <p>In scope of this release, the support for reading python version from pyproject.toml was added (<a href="https://redirect.github.com/actions/setup-python/pull/669">actions/setup-python#669</a>).</p> <pre lang="yaml"><code> - name: Setup Python uses: actions/setup-python@v4 </tr></table> </code></pre> </blockquote> <p>... (truncated)</p> </details> <details> <summary>Commits</summary> <ul> <li><a href="https://github.com/actions/setup-python/commit/82c7e631bb3cdc910f68e0081d67478d79c6982d"><code>82c7e63</code></a> Documentation changes for avoiding rate limit issues on GHES (<a href="https://redirect.github.com/actions/setup-python/issues/835">#835</a>)</li> <li><a href="https://github.com/actions/setup-python/commit/10aa35afd7f071e70ffaa122e3d7c6ffcb5f7ed1"><code>10aa35a</code></a> feat: fallback to raw endpoint for manifest when rate limit is reached (<a href="https://redirect.github.com/actions/setup-python/issues/766">#766</a>)</li> <li><a href="https://github.com/actions/setup-python/commit/9a7ac94420f42ee15fc60ab88d0dca4be1fd5757"><code>9a7ac94</code></a> Bump undici from 5.27.2 to 5.28.3 (<a href="https://redirect.github.com/actions/setup-python/issues/817">#817</a>)</li> <li><a href="https://github.com/actions/setup-python/commit/871daa956ca9ea99f3c3e30acb424b7960676734"><code>871daa9</code></a> Fix the "Specifying multiple Python/PyPy versions" link (<a href="https://redirect.github.com/actions/setup-python/issues/782">#782</a>)</li> <li><a href="https://github.com/actions/setup-python/commit/2f078955e4d0f34cc7a8b0108b2eb7bbe154438e"><code>2f07895</code></a> Fix broken README.md link (<a href="https://redirect.github.com/actions/setup-python/issues/793">#793</a>)</li> <li><a href="https://github.com/actions/setup-python/commit/e9d6f990972a57673cdb72ec29e19d42ba28880f"><code>e9d6f99</code></a> Replace setup-python@v4 by setup-python@v5 in README (<a href="https://redirect.github.com/actions/setup-python/issues/776">#776</a>)</li> <li><a href="https://github.com/actions/setup-python/commit/0a5c61591373683505ea898e09a3ea4f39ef2b9c"><code>0a5c615</code></a> Update action to node20 (<a href="https://redirect.github.com/actions/setup-python/issues/772">#772</a>)</li> <li><a href="https://github.com/actions/setup-python/commit/0ae58361cdfd39e2950bed97a1e26aa20c3d8955"><code>0ae5836</code></a> Add example of GraalPy to docs (<a href="https://redirect.github.com/actions/setup-python/issues/773">#773</a>)</li> <li><a href="https://github.com/actions/setup-python/commit/b64ffcaf5b410884ad320a9cfac8866006a109aa"><code>b64ffca</code></a> update actions/checkout to v4 (<a href="https://redirect.github.com/actions/setup-python/issues/761">#761</a>)</li> <li><a href="https://github.com/actions/setup-python/commit/8d2896179abf658742de432b3f203d2c2d86a587"><code>8d28961</code></a> Examples now use checkout@v4 (<a href="https://redirect.github.com/actions/setup-python/issues/738">#738</a>)</li> <li>Additional commits viewable in <a href="https://github.com/actions/setup-python/compare/v2...v5">compare view</a></li> </ul> </details> <br /> [](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. 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Now the PyMatgenStructureFormat doesn't support the <kbd>from_system</kbd> method. This PR adds this method, enabling users to convert the <kbd>pymatgen.core.Structure</kbd> to the dpdata format, which is convenient when you use <kbd>pymatgen.transformations</kbd> to build the atomic model. --------- Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com>
<!--pre-commit.ci start--> updates: - [github.com/pre-commit/pre-commit-hooks: v4.5.0 → v4.6.0](pre-commit/pre-commit-hooks@v4.5.0...v4.6.0) <!--pre-commit.ci end--> Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com>
When downloading the source code of a branch or a release from GitHub or the mirror, there is no Git version information, making setuptools-scm unable to read the version. The alternative way is to add a git archive file supported by setuptools-scm. See: * https://setuptools-scm.readthedocs.io/en/latest/usage/#git-archives (available in setuptools-scm 7.0.0) * https://git-scm.com/docs/git-archive#Documentation/git-archive.txt-export-subst * https://docs.github.com/en/repositories/working-with-files/using-files/downloading-source-code-archives Generated by the task: njzjz-bot/njzjz-bot#4.
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<!--pre-commit.ci start--> updates: - [github.com/astral-sh/ruff-pre-commit: v0.3.7 → v0.4.1](astral-sh/ruff-pre-commit@v0.3.7...v0.4.1) <!--pre-commit.ci end--> Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com>
Add function description on `system.py/check_type_map`
Fix the warning below:
```
../../../../../opt/hostedtoolcache/Python/3.11.9/x64/lib/python3.11/site-packages/dpdata/fhi_aims/output.py:6
/opt/hostedtoolcache/Python/3.11.9/x64/lib/python3.11/site-packages/dpdata/fhi_aims/output.py:6: DeprecationWarning: invalid escape sequence '\|'
latt_patt = "\|\s+([0-9]{1,}[.][0-9]*)\s+([0-9]{1,}[.][0-9]*)\s+([0-9]{1,}[.][0-9]*)"
../../../../../opt/hostedtoolcache/Python/3.11.9/x64/lib/python3.11/site-packages/dpdata/fhi_aims/output.py:7
/opt/hostedtoolcache/Python/3.11.9/x64/lib/python3.11/site-packages/dpdata/fhi_aims/output.py:7: DeprecationWarning: invalid escape sequence '\|'
pos_patt_first = "\|\s+[0-9]{1,}[:]\s\w+\s(\w+)(\s.*[-]?[0-9]{1,}[.][0-9]*)(\s+[-]?[0-9]{1,}[.][0-9]*)(\s+[-]?[0-9]{1,}[.][0-9]*)"
../../../../../opt/hostedtoolcache/Python/3.11.9/x64/lib/python3.11/site-packages/dpdata/fhi_aims/output.py:8
/opt/hostedtoolcache/Python/3.11.9/x64/lib/python3.11/site-packages/dpdata/fhi_aims/output.py:8: DeprecationWarning: invalid escape sequence '\s'
pos_patt_other = "\s+[a][t][o][m]\s+([-]?[0-9]{1,}[.][0-9]*)\s+([-]?[0-9]{1,}[.][0-9]*)\s+([-]?[0-9]{1,}[.][0-9]*)\s+(\w{1,2})"
../../../../../opt/hostedtoolcache/Python/3.11.9/x64/lib/python3.11/site-packages/dpdata/fhi_aims/output.py:9
/opt/hostedtoolcache/Python/3.11.9/x64/lib/python3.11/site-packages/dpdata/fhi_aims/output.py:9: DeprecationWarning: invalid escape sequence '\|'
force_patt = "\|\s+[0-9]{1,}\s+([-]?[0-9]{1,}[.][0-9]*[E][+-][0-9]{1,})\s+([-]?[0-9]{1,}[.][0-9]*[E][+-][0-9]{1,})\s+([-]?[0-9]{1,}[.][0-9]*[E][+-][0-9]{1,})"
../../../../../opt/hostedtoolcache/Python/3.11.9/x64/lib/python3.11/site-packages/dpdata/fhi_aims/output.py:10
/opt/hostedtoolcache/Python/3.11.9/x64/lib/python3.11/site-packages/dpdata/fhi_aims/output.py:10: DeprecationWarning: invalid escape sequence '\s'
eng_patt = "Total energy uncorrected.*([-]?[0-9]{1,}[.][0-9]*[E][+-][0-9]{1,})\s+eV"
../../../../../opt/hostedtoolcache/Python/3.11.9/x64/lib/python3.11/site-packages/dpdata/abacus/scf.py:41
/opt/hostedtoolcache/Python/3.11.9/x64/lib/python3.11/site-packages/dpdata/abacus/scf.py:41: DeprecationWarning: invalid escape sequence '\s'
while len(re.split("\s+", lines[blk_idx])) == 0:
../../../../../opt/hostedtoolcache/Python/3.11.9/x64/lib/python3.11/site-packages/dpdata/abacus/scf.py:44
/opt/hostedtoolcache/Python/3.11.9/x64/lib/python3.11/site-packages/dpdata/abacus/scf.py:44: DeprecationWarning: invalid escape sequence '\s'
if len(re.split("\s+", lines[blk_idx])) == 0 or lines[blk_idx] == "":
../../../../../opt/hostedtoolcache/Python/3.11.9/x64/lib/python3.11/site-packages/dpdata/abacus/scf.py:332
/opt/hostedtoolcache/Python/3.11.9/x64/lib/python3.11/site-packages/dpdata/abacus/scf.py:332: DeprecationWarning: invalid escape sequence '\s'
if len(re.split("\s+", geometry_inlines[iline])) >= 3:
```
<!--pre-commit.ci start--> updates: - [github.com/astral-sh/ruff-pre-commit: v0.4.1 → v0.4.2](astral-sh/ruff-pre-commit@v0.4.1...v0.4.2) <!--pre-commit.ci end--> --------- Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com> Co-authored-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
<!-- This is an auto-generated comment: release notes by coderabbit.ai --> ## Summary by CodeRabbit - **New Features** - Introduced a new command-line interface for easier interaction with the application. - **Tests** - Added tests to verify the correct version output from the new command-line interface. <!-- end of auto-generated comment: release notes by coderabbit.ai --> --------- Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu> Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com>
<!--pre-commit.ci start--> updates: - [github.com/astral-sh/ruff-pre-commit: v0.4.2 → v0.4.3](astral-sh/ruff-pre-commit@v0.4.2...v0.4.3) <!--pre-commit.ci end--> Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com>
<!-- This is an auto-generated comment: release notes by coderabbit.ai --> ## Summary by CodeRabbit - **New Features** - Added new elements to the periodic table: Rf, Db, Sg, Bh, Hs, Mt, Ds, Rg, Cn, Nh, Fl, Mc, Lv, Ts, Og. <!-- end of auto-generated comment: release notes by coderabbit.ai -->
Do a benchmark before working on deepmodeling#526 <!-- This is an auto-generated comment: release notes by coderabbit.ai --> ## Summary by CodeRabbit - **New Features** - Introduced benchmark tests for import functionality and command line interface operations. - **Tests** - Added new benchmark tests to assess performance improvements. - **Chores** - Integrated `pytest` and `pytest-codspeed` into the project for enhanced testing capabilities. <!-- end of auto-generated comment: release notes by coderabbit.ai --> --------- Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu> Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com>
Fix deepmodeling#526. <!-- This is an auto-generated comment: release notes by coderabbit.ai --> ## Summary by CodeRabbit - **Refactor** - Removed unnecessary import statements and restructured import handling for improved code organization and readability. - Reorganized imports within functions to localize dependencies and enhance code modularity. - **New Features** - Introduced conditional imports based on `TYPE_CHECKING` for better resource management and efficiency. - Added a new method `from_dict` to the `System` class for constructing instances from a data dictionary. - **Chores** - Updated linting rules in `pyproject.toml` to include `TID253` for banned module-level imports. - Modified import statements in test files to comply with the new linting rules for better code quality. - **Style** - Added `# noqa: TID253` comments to specific import statements to adhere to new linting rules and ensure clean code styling. <!-- end of auto-generated comment: release notes by coderabbit.ai --> --------- Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu> Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com>
I give up fix type annotations in all files, but it's meaningful to fix the top-module files `dpdata/*.py`. <!-- This is an auto-generated comment: release notes by coderabbit.ai --> ## Summary by CodeRabbit - **New Features** - Added `name` property to `DPDataCalculator` class. - Introduced assertion for `rdkit_mol` in bond order system. - **Improvements** - Enhanced type hinting across various functions and methods. - Added decorators and type assertion checks for better code validation. - **Maintenance** - Introduced a GitHub Actions workflow for running Pyright type checker. - Updated dependencies and configurations in `pyproject.toml`. <!-- end of auto-generated comment: release notes by coderabbit.ai --> --------- Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
Try to fix deepmodeling#657 automatically
<!--pre-commit.ci start--> updates: - [github.com/astral-sh/ruff-pre-commit: v0.4.4 → v0.4.5](astral-sh/ruff-pre-commit@v0.4.4...v0.4.5) <!--pre-commit.ci end--> Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com>
add functions to convert from others formats to ASE traj format <!-- This is an auto-generated comment: release notes by coderabbit.ai --> ## Summary by CodeRabbit - **New Features** - Enhanced system and labeled system handling with new parameters and functionalities. - Improved stress calculations by modifying method parameters. - **Bug Fixes** - Corrected return types for several methods to ensure consistency and reliability. - **Tests** - Added new test cases to validate system setups and trajectory file operations. - **Chores** - Updated Python version matrix in workflow to include only version 3.11. <!-- end of auto-generated comment: release notes by coderabbit.ai --> --------- Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu> Signed-off-by: C. Thang Nguyen <46436648+thangckt@users.noreply.github.com> Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com> Co-authored-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
deepmodeling#667) - add UT to detect the issue. <!-- This is an auto-generated comment: release notes by coderabbit.ai --> ## Summary by CodeRabbit - **Bug Fixes** - Improved the logic for replicating atom types in the system, ensuring more accurate replication behavior. - **Tests** - Added new tests to verify the replication of atom types, enhancing test coverage and reliability. <!-- end of auto-generated comment: release notes by coderabbit.ai --> --------- Co-authored-by: Han Wang <wang_han@iapcm.ac.cn> Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com>
<!--pre-commit.ci start--> updates: - [github.com/astral-sh/ruff-pre-commit: v0.4.5 → v0.4.7](astral-sh/ruff-pre-commit@v0.4.5...v0.4.7) <!--pre-commit.ci end--> Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com>
CodSpeed Performance ReportCongrats! CodSpeed is installed 🎉
You will start to see performance impacts in the reports once the benchmarks are run from your default branch.
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