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loriab committed May 13, 2024
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112 changes: 93 additions & 19 deletions changelog/index.html
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v0.2.0 / 2024-05-13
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New Features
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Enhancements
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Bug Fixes
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Misc.
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<h1 id="changelog">Changelog</h1>
<!--
vX.Y.0 / 2024-MM-DD (Unreleased)
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## vX.Y.0 / 2024-MM-DD (Unreleased)
Breaking Changes
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#### Breaking Changes
New Features
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#### New Features
Enhancements
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#### Enhancements
Bug Fixes
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<h3 id="v010-2024-04-24">v0.1.0 / 2024-04-24</h3>
<h5 id="new-features">New Features</h5>
<h2 id="v020-2024-05-13">v0.2.0 / 2024-05-13</h2>
<h4 id="new-features">New Features</h4>
<ul>
<li><a href="https://github.com/MolSSI/QCManyBody/pull/25">#25</a> Schema -- added a new field <code>ManyBodyResults.component_results</code>
to store subsystem <code>AtomicResult</code>s (or other Result if layered computation). By default this is not stored, but it can
be with <code>ManyBodyInput.protocols.component_results = "all"</code>. @loriab</li>
<li><a href="https://github.com/MolSSI/QCManyBody/pull/25">#25</a> Schema -- added <code>GeneralizedOptimizationInput</code> and
<code>GeneralizedOptimizationResult</code> models as temporary extensions of <code>OptimizationInput/Result</code> when the optimizer can
run <code>ManyBodyInput</code>s through QCEngine, not just <code>AtomicInput</code>s. Needs special QCElemental, QCEngine, and OptKing to
work for now. @loriab</li>
</ul>
<h4 id="enhancements">Enhancements</h4>
<ul>
<li><a href="https://github.com/MolSSI/QCManyBody/pull/22">#22</a> Intf -- move high-level interface to main directory and remove
unused functions. Most common route into interface is now: <code>qcmb.ManyBodyComputerQCNG.from_manybodyinput</code>. @loriab</li>
<li><a href="https://github.com/MolSSI/QCManyBody/pull/25">#25</a> Schema -- <code>AtomicSpecification.protocols</code> set in
<code>ManyBodySpecification.specification</code> will now be observed. @loriab</li>
<li><a href="https://github.com/MolSSI/QCManyBody/pull/26">#26</a> Schema -- add <code>AtomicSpecification.extras</code>. @loriab</li>
</ul>
<h4 id="bug-fixes">Bug Fixes</h4>
<ul>
<li><a href="https://github.com/MolSSI/QCManyBody/pull/25">#25</a> Schema -- <code>ManyBodyKeywords.embedding_charges</code> now default to None
rather than empty dict. @loriab</li>
</ul>
<h4 id="misc">Misc.</h4>
<ul>
<li><a href="https://github.com/MolSSI/QCManyBody/pull/21">#21</a> Docs -- installation and molecule. @bennybp</li>
<li><a href="https://github.com/MolSSI/QCManyBody/pull/24">#24</a> Intf -- release "frozen" pydantic on high-level
ManyBodyComputerQCNG, so core-interface ManyBodyCalculator can live on the class. @loriab</li>
<li><a href="https://github.com/MolSSI/QCManyBody/pull/26">#26</a> Cleanup -- remove most debug printing. @loriab</li>
</ul>
<h2 id="v010-2024-04-24">v0.1.0 / 2024-04-24</h2>
<h4 id="new-features_1">New Features</h4>
<ul>
<li>Runs CP, NoCP, VMFC energies, gradients, and Hessians. @bennybp @loriab</li>
</ul>
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