Skip to content

Commit

Permalink
Bump chgnet from 0.3.8 to 0.4.0 (#2468)
Browse files Browse the repository at this point in the history
Bumps [chgnet](https://github.com/CederGroupHub/chgnet) from 0.3.8 to
0.4.0.
<details>
<summary>Release notes</summary>
<p><em>Sourced from <a
href="https://github.com/CederGroupHub/chgnet/releases">chgnet's
releases</a>.</em></p>
<blockquote>
<h2>v0.4.0</h2>
<!-- raw HTML omitted -->
<h2>What's Changed</h2>
<h3>💥 Breaking Changes</h3>
<ul>
<li>Change default <code>CHGnet.load(check_cuda_mem: bool)</code> to
<code>False</code> by <a
href="https://github.com/janosh"><code>@​janosh</code></a> in <a
href="https://redirect.github.com/CederGroupHub/chgnet/pull/164">CederGroupHub/chgnet#164</a></li>
</ul>
<h3>🐛 Bug Fixes</h3>
<ul>
<li>Fix <code>KeyError: 'decay_fraction'</code> and <code>TypeError:
Object of type int64 is not JSON serializable</code> by <a
href="https://github.com/janosh"><code>@​janosh</code></a> in <a
href="https://redirect.github.com/CederGroupHub/chgnet/pull/169">CederGroupHub/chgnet#169</a></li>
<li>Fix missing <code>create_graph.c</code> in source distribution by <a
href="https://github.com/DanielYang59"><code>@​DanielYang59</code></a>
in <a
href="https://redirect.github.com/CederGroupHub/chgnet/pull/201">CederGroupHub/chgnet#201</a></li>
<li>Remove reverse readline, test again NP1 and recover NumPy 1
dependency support by <a
href="https://github.com/DanielYang59"><code>@​DanielYang59</code></a>
in <a
href="https://redirect.github.com/CederGroupHub/chgnet/pull/203">CederGroupHub/chgnet#203</a></li>
</ul>
<h3>🛠 Enhancements</h3>
<ul>
<li>Add <code>wandb</code> logging support to <code>Trainer</code> class
by <a href="https://github.com/janosh"><code>@​janosh</code></a> in <a
href="https://redirect.github.com/CederGroupHub/chgnet/pull/166">CederGroupHub/chgnet#166</a></li>
<li>Add keyword <code>wandb_log_freq: LogFreq = LogEachBatch</code> to
<code>Trainer.train()</code> by <a
href="https://github.com/janosh"><code>@​janosh</code></a> in <a
href="https://redirect.github.com/CederGroupHub/chgnet/pull/170">CederGroupHub/chgnet#170</a></li>
</ul>
<h3>📖 Documentation</h3>
<ul>
<li>Dispersion by <a
href="https://github.com/ajhoffman1229"><code>@​ajhoffman1229</code></a>
in <a
href="https://redirect.github.com/CederGroupHub/chgnet/pull/192">CederGroupHub/chgnet#192</a></li>
</ul>
<h3>🧹 Linting</h3>
<ul>
<li><code>ruff</code> fixes by <a
href="https://github.com/DanielYang59"><code>@​DanielYang59</code></a>
in <a
href="https://redirect.github.com/CederGroupHub/chgnet/pull/184">CederGroupHub/chgnet#184</a></li>
</ul>
<h3>🏷️ Static Typing</h3>
<ul>
<li>Use return type <code>typing_extensions.Self</code> for class
methods by <a href="https://github.com/janosh"><code>@​janosh</code></a>
in <a
href="https://redirect.github.com/CederGroupHub/chgnet/pull/179">CederGroupHub/chgnet#179</a></li>
<li>Create py.typed by <a
href="https://github.com/Andrew-S-Rosen"><code>@​Andrew-S-Rosen</code></a>
in <a
href="https://redirect.github.com/CederGroupHub/chgnet/pull/189">CederGroupHub/chgnet#189</a></li>
</ul>
<h3>🏥 Package Health</h3>
<ul>
<li>Support NumPy 2 by <a
href="https://github.com/DanielYang59"><code>@​DanielYang59</code></a>
in <a
href="https://redirect.github.com/CederGroupHub/chgnet/pull/202">CederGroupHub/chgnet#202</a></li>
<li>Drop Python 3.9 support by <a
href="https://github.com/janosh"><code>@​janosh</code></a> in <a
href="https://redirect.github.com/CederGroupHub/chgnet/pull/204">CederGroupHub/chgnet#204</a></li>
</ul>
<h2>New Contributors</h2>
<ul>
<li><a
href="https://github.com/ajhoffman1229"><code>@​ajhoffman1229</code></a>
made their first contribution in <a
href="https://redirect.github.com/CederGroupHub/chgnet/pull/192">CederGroupHub/chgnet#192</a></li>
<li><a
href="https://github.com/DanielYang59"><code>@​DanielYang59</code></a>
made their first contribution in <a
href="https://redirect.github.com/CederGroupHub/chgnet/pull/201">CederGroupHub/chgnet#201</a></li>
</ul>
<p><strong>Full Changelog</strong>: <a
href="https://github.com/CederGroupHub/chgnet/compare/v0.3.8...v0.4.0">https://github.com/CederGroupHub/chgnet/compare/v0.3.8...v0.4.0</a></p>
</blockquote>
</details>
<details>
<summary>Commits</summary>
<ul>
<li><a
href="https://github.com/CederGroupHub/chgnet/commit/4b0c56616034bf5e05aad8b917580a402b66122d"><code>4b0c566</code></a>
v0.4.0</li>
<li><a
href="https://github.com/CederGroupHub/chgnet/commit/bf87bf2e741e867a674f34778a1e4763bcbef99b"><code>bf87bf2</code></a>
Drop Python 3.9 support (<a
href="https://redirect.github.com/CederGroupHub/chgnet/issues/204">#204</a>)</li>
<li><a
href="https://github.com/CederGroupHub/chgnet/commit/cde8a76f23a828eca6b9254c782ed7d31d6f0411"><code>cde8a76</code></a>
Remove reverse readline, test again NP1 and recover NumPy 1 dependency
suppor...</li>
<li><a
href="https://github.com/CederGroupHub/chgnet/commit/11ff51384fef09bfab999e45b519410eb6fd2c12"><code>11ff513</code></a>
fixed typo</li>
<li><a
href="https://github.com/CederGroupHub/chgnet/commit/6619fc193a030a68c5027f4ba22a98de80c1a366"><code>6619fc1</code></a>
cleaned unused parameters in example</li>
<li><a
href="https://github.com/CederGroupHub/chgnet/commit/035abf226d231249f69dee92cb3c9559e8b74df4"><code>035abf2</code></a>
Support NumPy 2 (<a
href="https://redirect.github.com/CederGroupHub/chgnet/issues/202">#202</a>)</li>
<li><a
href="https://github.com/CederGroupHub/chgnet/commit/9281cf49cc844f03346f0a645ac68cf5ecab06ff"><code>9281cf4</code></a>
<code>ruff</code> fixes (<a
href="https://redirect.github.com/CederGroupHub/chgnet/issues/184">#184</a>)</li>
<li><a
href="https://github.com/CederGroupHub/chgnet/commit/fbfe69c5b4c1a6407e572d3aab4221efcd5a470f"><code>fbfe69c</code></a>
fix sdist (<a
href="https://redirect.github.com/CederGroupHub/chgnet/issues/201">#201</a>)</li>
<li><a
href="https://github.com/CederGroupHub/chgnet/commit/73d6096790bbb1e20d5f2e1e23119cca34e54483"><code>73d6096</code></a>
test.yml set fail-fast: false, fix some doc strings missing
Returns/Raises, c...</li>
<li><a
href="https://github.com/CederGroupHub/chgnet/commit/ce1f29c925a4dfd1ca6e12f420b5854152406a11"><code>ce1f29c</code></a>
fixed bug in dataset query</li>
<li>Additional commits viewable in <a
href="https://github.com/CederGroupHub/chgnet/compare/v0.3.8...v0.4.0">compare
view</a></li>
</ul>
</details>
<br />


[![Dependabot compatibility
score](https://dependabot-badges.githubapp.com/badges/compatibility_score?dependency-name=chgnet&package-manager=pip&previous-version=0.3.8&new-version=0.4.0)](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] <[email protected]>
Co-authored-by: dependabot[bot] <49699333+dependabot[bot]@users.noreply.github.com>
Co-authored-by: Andrew S. Rosen <[email protected]>
  • Loading branch information
dependabot[bot] and Andrew-S-Rosen authored Sep 17, 2024
1 parent 4c15a3c commit 96adbb7
Showing 1 changed file with 1 addition and 1 deletion.
2 changes: 1 addition & 1 deletion tests/requirements-mlp.txt
Original file line number Diff line number Diff line change
@@ -1,3 +1,3 @@
chgnet==0.3.8
chgnet==0.4.0
mace-torch==0.3.6
torch-dftd==0.4.0

0 comments on commit 96adbb7

Please sign in to comment.