Skip to content

Commit

Permalink
Deploying to gh-pages from @ de617f3 🚀
Browse files Browse the repository at this point in the history
  • Loading branch information
loriab committed Jun 1, 2024
1 parent 7ffee93 commit 84566b0
Show file tree
Hide file tree
Showing 7 changed files with 126 additions and 82 deletions.
182 changes: 110 additions & 72 deletions api/index.html

Large diffs are not rendered by default.

6 changes: 6 additions & 0 deletions changelog/index.html
Original file line number Diff line number Diff line change
Expand Up @@ -721,6 +721,8 @@ <h4 id="breaking-changes">Breaking Changes</h4>
<li><a href="https://github.com/MolSSI/QCManyBody/pull/28">#28</a> Intf -- low-level "core" interface renamed from
<code>ManyBodyCalculator</code> to <code>ManyBodyCore</code>. The old name will continue to work for a few months. Also, its file changed
from <code>manybody.py</code> to <code>core.py</code> but it was already a top-level import. @loriab</li>
<li><a href="https://github.com/MolSSI/QCManyBody/pull/30">#30</a> Intf -- low-level "core" interface now requires named arguments
beyond the first recognizable ones (mol, bsse_type, levels). @loriab</li>
</ul>
<h4 id="new-features">New Features</h4>
<h4 id="enhancements">Enhancements</h4>
Expand All @@ -729,6 +731,10 @@ <h4 id="enhancements">Enhancements</h4>
module. @loriab</li>
<li><a href="https://github.com/MolSSI/QCManyBody/pull/29">#29</a> Maint -- QCEngine is needed only for the continuous running
function of the high-level interface, so making it an optional dependency. @loriab</li>
<li><a href="https://github.com/MolSSI/QCManyBody/pull/30">#30</a> Intf -- low-level "core" interface now accepts a molecule in
partial schema dictionary format rather than requiring a constructed <code>qcelemental.Molecule</code> object. If the molecule
is a single large fragment, an error is thrown. @loriab</li>
<li><a href="https://github.com/MolSSI/QCManyBody/pull/30">#30</a> Docs -- add end-to-end demos in test_examples. @loriab</li>
</ul>
<h4 id="bug-fixes">Bug Fixes</h4>
<h4 id="misc">Misc.</h4>
Expand Down
Binary file modified extensions/mdantic_v1/__pycache__/__init__.cpython-310.pyc
Binary file not shown.
Binary file modified extensions/mdantic_v1/__pycache__/mdantic.cpython-310.pyc
Binary file not shown.
2 changes: 1 addition & 1 deletion search/search_index.json

Large diffs are not rendered by default.

18 changes: 9 additions & 9 deletions sitemap.xml
Original file line number Diff line number Diff line change
Expand Up @@ -2,47 +2,47 @@
<urlset xmlns="http://www.sitemaps.org/schemas/sitemap/0.9">
<url>
<loc>https://molssi.github.io/QCManyBody/</loc>
<lastmod>2024-05-31</lastmod>
<lastmod>2024-06-01</lastmod>
<changefreq>daily</changefreq>
</url>
<url>
<loc>https://molssi.github.io/QCManyBody/api/</loc>
<lastmod>2024-05-31</lastmod>
<lastmod>2024-06-01</lastmod>
<changefreq>daily</changefreq>
</url>
<url>
<loc>https://molssi.github.io/QCManyBody/changelog/</loc>
<lastmod>2024-05-31</lastmod>
<lastmod>2024-06-01</lastmod>
<changefreq>daily</changefreq>
</url>
<url>
<loc>https://molssi.github.io/QCManyBody/core-interface/</loc>
<lastmod>2024-05-31</lastmod>
<lastmod>2024-06-01</lastmod>
<changefreq>daily</changefreq>
</url>
<url>
<loc>https://molssi.github.io/QCManyBody/high-level-interface/</loc>
<lastmod>2024-05-31</lastmod>
<lastmod>2024-06-01</lastmod>
<changefreq>daily</changefreq>
</url>
<url>
<loc>https://molssi.github.io/QCManyBody/how-to-guides/</loc>
<lastmod>2024-05-31</lastmod>
<lastmod>2024-06-01</lastmod>
<changefreq>daily</changefreq>
</url>
<url>
<loc>https://molssi.github.io/QCManyBody/keywords/</loc>
<lastmod>2024-05-31</lastmod>
<lastmod>2024-06-01</lastmod>
<changefreq>daily</changefreq>
</url>
<url>
<loc>https://molssi.github.io/QCManyBody/qcschema/</loc>
<lastmod>2024-05-31</lastmod>
<lastmod>2024-06-01</lastmod>
<changefreq>daily</changefreq>
</url>
<url>
<loc>https://molssi.github.io/QCManyBody/results/</loc>
<lastmod>2024-05-31</lastmod>
<lastmod>2024-06-01</lastmod>
<changefreq>daily</changefreq>
</url>
</urlset>
Binary file modified sitemap.xml.gz
Binary file not shown.

0 comments on commit 84566b0

Please sign in to comment.