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README.md

@@ -21,9 +21,11 @@ Pip install the following packages, which are also listed in `requirements.txt`:
 
 - pyscf
 - sphinx
-- sphinx-material
 - sphinxcontrib-bibtex
 - nbsphinx
+- pydata-sphinx-theme
+- myst-parser
+- sphinx_design
 
 If you have multiple versions of PySCF on your machine and you would like so use
 a specific version, set `PYTHONPATH` to include the specific PySCF source

docs/pyscf_api_docs/pyscf.md.html

@@ -400,7 +400,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <span id="pyscf-md-distributions-module"></span><h2>pyscf.md.distributions module<a class="headerlink" href="#module-pyscf.md.distributions" title="Link to this heading">#</a></h2>
 <dl class="py function">
 <dt class="sig sig-object py" id="pyscf.md.distributions.MaxwellBoltzmannVelocity">
-<span class="sig-prename descclassname"><span class="pre">pyscf.md.distributions.</span></span><span class="sig-name descname"><span class="pre">MaxwellBoltzmannVelocity</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">T=298.15</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rng=Generator(PCG64)</span> <span class="pre">at</span> <span class="pre">0x7FEA704E0120</span></span></em><span class="sig-paren">)</span><a class="reference internal" href="../_modules/pyscf/md/distributions.html#MaxwellBoltzmannVelocity"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pyscf.md.distributions.MaxwellBoltzmannVelocity" title="Link to this definition">#</a></dt>
+<span class="sig-prename descclassname"><span class="pre">pyscf.md.distributions.</span></span><span class="sig-name descname"><span class="pre">MaxwellBoltzmannVelocity</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">T=298.15</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rng=Generator(PCG64)</span> <span class="pre">at</span> <span class="pre">0x7FE3E11CF5A0</span></span></em><span class="sig-paren">)</span><a class="reference internal" href="../_modules/pyscf/md/distributions.html#MaxwellBoltzmannVelocity"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pyscf.md.distributions.MaxwellBoltzmannVelocity" title="Link to this definition">#</a></dt>
 <dd><p>Computes velocities for a molecular structure using
 a Maxwell-Boltzmann distribution.
 Args:</p>

requirements.txt

@@ -1,7 +1,5 @@
 pyscf
 sphinx
-ablog
-sphinx-material
 sphinxcontrib-bibtex
 nbsphinx
 Pygments==2.15.0