Skip to content

Commit

Permalink
Deploying to gh-pages from @ ddefb75 🚀
Browse files Browse the repository at this point in the history
  • Loading branch information
loriab committed Jun 3, 2024
1 parent d8417a4 commit ba66a0e
Show file tree
Hide file tree
Showing 9 changed files with 270 additions and 99 deletions.
330 changes: 244 additions & 86 deletions api/index.html

Large diffs are not rendered by default.

13 changes: 13 additions & 0 deletions changelog/index.html
Original file line number Diff line number Diff line change
Expand Up @@ -723,8 +723,21 @@ <h4 id="breaking-changes">Breaking Changes</h4>
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>
<li><a href="https://github.com/MolSSI/QCManyBody/pull/32">#32</a> Intf -- "high-level" interface now no longer stores QCVariables
(or any other results dicts) in extras @loriab</li>
<li><a href="https://github.com/MolSSI/QCManyBody/pull/32">#32</a> Utils -- <code>qcmanybody.utils.collect_vars</code> now returns with keys
from ManyBodyResultProperties rather than QCVariables. @loriab</li>
<li><a href="https://github.com/MolSSI/QCManyBody/pull/32">#32</a> Utils -- arguments rearranged in
<code>qcmanybody.tests.utils.run_qcengine</code> (use serial backend for core interface) to align with <code>ManyBodyCore</code> init
arguments. @loriab</li>
</ul>
<h4 id="new-features">New Features</h4>
<ul>
<li><a href="https://github.com/MolSSI/QCManyBody/pull/32">#32</a> QCSchema -- a new function
<code>ManyBodyResultProperties.to_qcvariables()</code> returns a translation map to QCVariables keys. @loriab</li>
<li><a href="https://github.com/MolSSI/QCManyBody/pull/32">#32</a> QCSchema -- a new function
<code>qcmanybody.utils.translate_qcvariables(map)</code> switches between QCVariable and QCSchema keys. @loriab</li>
</ul>
<h4 id="enhancements">Enhancements</h4>
<ul>
<li><a href="https://github.com/MolSSI/QCManyBody/pull/28">#28</a> Intf -- high-level interface is now importable from the top level
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.
Binary file modified objects.inv
Binary file not shown.
6 changes: 3 additions & 3 deletions qcschema/index.html
Original file line number Diff line number Diff line change
Expand Up @@ -1973,10 +1973,10 @@ <h2 id="qcmanybody.models.ManyBodyResult" class="doc doc-heading">
</tr>
<tr>
<td>success</td>
<td>typing.Literal[True]</td>
<td>False</td>
<td>Always <code>True</code> for a successful result</td>
<td><class 'bool'></td>
<td>True</td>
<td>A boolean indicator that the operation succeeded or failed. Allows programmatic assessment of all results regardless of if they failed or succeeded by checking <code>result.success</code>.</td>
<td>None</td>
</tr>
<tr>
<td>stdout</td>
Expand Down
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>2024-06-02</lastmod>
<lastmod>2024-06-03</lastmod>
<changefreq>daily</changefreq>
</url>
<url>
<loc>https://molssi.github.io/QCManyBody/api/</loc>
<lastmod>2024-06-02</lastmod>
<lastmod>2024-06-03</lastmod>
<changefreq>daily</changefreq>
</url>
<url>
<loc>https://molssi.github.io/QCManyBody/changelog/</loc>
<lastmod>2024-06-02</lastmod>
<lastmod>2024-06-03</lastmod>
<changefreq>daily</changefreq>
</url>
<url>
<loc>https://molssi.github.io/QCManyBody/core-interface/</loc>
<lastmod>2024-06-02</lastmod>
<lastmod>2024-06-03</lastmod>
<changefreq>daily</changefreq>
</url>
<url>
<loc>https://molssi.github.io/QCManyBody/high-level-interface/</loc>
<lastmod>2024-06-02</lastmod>
<lastmod>2024-06-03</lastmod>
<changefreq>daily</changefreq>
</url>
<url>
<loc>https://molssi.github.io/QCManyBody/how-to-guides/</loc>
<lastmod>2024-06-02</lastmod>
<lastmod>2024-06-03</lastmod>
<changefreq>daily</changefreq>
</url>
<url>
<loc>https://molssi.github.io/QCManyBody/keywords/</loc>
<lastmod>2024-06-02</lastmod>
<lastmod>2024-06-03</lastmod>
<changefreq>daily</changefreq>
</url>
<url>
<loc>https://molssi.github.io/QCManyBody/qcschema/</loc>
<lastmod>2024-06-02</lastmod>
<lastmod>2024-06-03</lastmod>
<changefreq>daily</changefreq>
</url>
<url>
<loc>https://molssi.github.io/QCManyBody/results/</loc>
<lastmod>2024-06-02</lastmod>
<lastmod>2024-06-03</lastmod>
<changefreq>daily</changefreq>
</url>
</urlset>
Binary file modified sitemap.xml.gz
Binary file not shown.

0 comments on commit ba66a0e

Please sign in to comment.