diff --git a/.gitignore b/.gitignore
index 9ae6448e..07ad8713 100644
--- a/.gitignore
+++ b/.gitignore
@@ -26,6 +26,6 @@ distribute-0.6.34-py2.7.egg
 
 distribute-0.6.34.tar.gz
 
-pymatgen_diffusion/\.vscode/
+pymatgen/\.vscode/
 
 .vscode/
diff --git a/docs_rst/change_log.rst b/docs_rst/change_log.rst
index a59aa6b4..b6e319d0 100644
--- a/docs_rst/change_log.rst
+++ b/docs_rst/change_log.rst
@@ -1,5 +1,10 @@
 Change Log
-----------
+==========
+
+v2021.3.5
+---------
+* pymatgen-diffusion is now released as a namespace package `pymatgen-analysis-diffusion` on PyPI. It should be
+  imported via `pymatgen.analysis.diffusion` instead `pymatgen_diffusion`.
 
 v2019.2.28
 ----------
diff --git a/docs_rst/conf.py b/docs_rst/conf.py
index 08add9d5..4ef6d55b 100644
--- a/docs_rst/conf.py
+++ b/docs_rst/conf.py
@@ -17,40 +17,40 @@
 # If extensions (or modules to document with autodoc) are in another directory,
 # add these directories to sys.path here. If the directory is relative to the
 # documentation root, use os.path.abspath to make it absolute, like shown here.
-sys.path.insert(0, os.path.abspath('.'))
-sys.path.insert(0, os.path.dirname('..'))
-sys.path.insert(0, os.path.dirname('../pymatgen_diffusion'))
-sys.path.insert(0, os.path.dirname('../..'))
+sys.path.insert(0, os.path.abspath("."))
+sys.path.insert(0, os.path.dirname(".."))
+sys.path.insert(0, os.path.dirname("../pymatgen_diffusion"))
+sys.path.insert(0, os.path.dirname("../.."))
 
-from pymatgen_diffusion import __version__, __author__
+from pymatgen.analysis.diffusion import __version__, __author__
 
 # -- General configuration -----------------------------------------------------
 
 # If your documentation needs a minimal Sphinx version, state it here.
-#needs_sphinx = '1.0'
+# needs_sphinx = '1.0'
 
 # Add any Sphinx extension module names here, as strings. They can be extensions
 # coming with Sphinx (named 'sphinx.ext.*') or your custom ones.
-extensions = ['sphinx.ext.autodoc', 'sphinx.ext.napoleon', 'sphinx.ext.viewcode', "sphinx.ext.mathjax"]
-exclude_patterns = ['../**/tests*']
-exclude_dirnames = ['../**/tests*']
-autoclass_content = 'both'
+extensions = ["sphinx.ext.autodoc", "sphinx.ext.napoleon", "sphinx.ext.viewcode", "sphinx.ext.mathjax"]
+exclude_patterns = ["../**/tests*"]
+exclude_dirnames = ["../**/tests*"]
+autoclass_content = "both"
 
 # Add any paths that contain templates here, relative to this directory.
-templates_path = ['_templates']
+templates_path = ["_templates"]
 
 # The suffix of source filenames.
-source_suffix = '.rst'
+source_suffix = ".rst"
 
 # The encoding of source files.
-#source_encoding = 'utf-8-sig'
+# source_encoding = 'utf-8-sig'
 
 # The master toctree document.
-master_doc = 'index'
+master_doc = "index"
 
 # General information about the project.
-project = u'pymatgen-diffusion'
-copyright = u'2016, ' + __author__
+project = "pymatgen-diffusion"
+copyright = "2016, " + __author__
 
 # The version info for the project you're documenting, acts as replacement for
 # |version| and |release|, also used in various other places throughout the
@@ -63,24 +63,24 @@
 
 # The language for content autogenerated by Sphinx. Refer to documentation
 # for a list of supported languages.
-#language = None
+# language = None
 
 # There are two options for replacing |today|: either, you set today to some
 # non-false value, then it is used:
-#today = ''
+# today = ''
 # Else, today_fmt is used as the format for a strftime call.
-#today_fmt = '%B %d, %Y'
+# today_fmt = '%B %d, %Y'
 
 # List of patterns, relative to source directory, that match files and
 # directories to ignore when looking for source files.
-exclude_patterns = ['_build']
+exclude_patterns = ["_build"]
 
 # The reST default role (used for this markup: `text`) to use for all
 # documents.
-#default_role = None
+# default_role = None
 
 # If true, '()' will be appended to :func: etc. cross-reference text.
-#add_function_parentheses = True
+# add_function_parentheses = True
 
 # If true, the current module name will be prepended to all description
 # unit titles (such as .. function::).
@@ -88,41 +88,41 @@
 
 # If true, sectionauthor and moduleauthor directives will be shown in the
 # output. They are ignored by default.
-#show_authors = False
+# show_authors = False
 
 # The name of the Pygments (syntax highlighting) style to use.
-pygments_style = 'sphinx'
+pygments_style = "sphinx"
 
 # A list of ignored prefixes for module index sorting.
-#modindex_common_prefix = []
+# modindex_common_prefix = []
 
 
 # -- Options for HTML output -------------------------------------------------
 
 # The theme to use for HTML and HTML Help pages.  See the documentation for
 # a list of builtin themes.
-sys.path.append(os.path.abspath('_themes'))
-html_theme_path = ['_themes']
-html_theme = 'kr'
+sys.path.append(os.path.abspath("_themes"))
+html_theme_path = ["_themes"]
+html_theme = "kr"
 
 # Theme options are theme-specific and customize the look and feel of a theme
 # further.  For a list of options available for each theme, see the
 # documentation.
-#html_theme_options = {}
+# html_theme_options = {}
 
 # Add any paths that contain custom themes here, relative to this directory.
-#html_theme_path = ["."]
+# html_theme_path = ["."]
 
 # The name for this set of Sphinx documents.  If None, it defaults to
 # "<project> v<release> documentation".
-#html_title = None
+# html_title = None
 
 # A shorter title for the navigation bar.  Default is the same as html_title.
-#html_short_title = None
+# html_short_title = None
 
 # The name of an image file (relative to this directory) to place at the top
 # of the sidebar.
-#html_logo = None
+# html_logo = None
 
 # The name of an image file (within the static path) to use as favicon of the
 # docs.  This file should be a Windows icon file (.ico) being 16x16 or 32x32
@@ -132,105 +132,99 @@
 # Add any paths that contain custom static files (such as style sheets) here,
 # relative to this directory. They are copied after the builtin static files,
 # so a file named "default.css" will overwrite the builtin "default.css".
-html_static_path = ['_static']
+html_static_path = ["_static"]
 
 # If not '', a 'Last updated on:' timestamp is inserted at every page bottom,
 # using the given strftime format.
-#html_last_updated_fmt = '%b %d, %Y'
+# html_last_updated_fmt = '%b %d, %Y'
 
 # If true, SmartyPants will be used to convert quotes and dashes to
 # typographically correct entities.
-#html_use_smartypants = True
+# html_use_smartypants = True
 
 # Custom sidebar templates, maps document names to template names.
-#html_sidebars = {}
+# html_sidebars = {}
 
 # Additional templates that should be rendered to pages, maps page names to
 # template names.
-#html_additional_pages = {}
+# html_additional_pages = {}
 
 # If false, no module index is generated.
-#html_domain_indices = True
+# html_domain_indices = True
 
 # If false, no index is generated.
-#html_use_index = True
+# html_use_index = True
 
 # If true, the index is split into individual pages for each letter.
-#html_split_index = False
+# html_split_index = False
 
 # If true, links to the reST sources are added to the pages.
-#html_show_sourcelink = True
+# html_show_sourcelink = True
 
 # If true, "Created using Sphinx" is shown in the HTML footer. Default is True.
-#html_show_sphinx = True
+# html_show_sphinx = True
 
 # If true, "(C) Copyright ..." is shown in the HTML footer. Default is True.
-#html_show_copyright = True
+# html_show_copyright = True
 
 # If true, an OpenSearch description file will be output, and all pages will
 # contain a <link> tag referring to it.  The value of this option must be the
 # base URL from which the finished HTML is served.
-#html_use_opensearch = ''
+# html_use_opensearch = ''
 
 # This is the file name suffix for HTML files (e.g. ".xhtml").
-#html_file_suffix = None
+# html_file_suffix = None
 
 # Output file base name for HTML help builder.
-htmlhelp_basename = 'pymatgen_diffusion_doc'
+htmlhelp_basename = "pymatgen_diffusion_doc"
 
 
 # -- Options for LaTeX output ------------------------------------------------
 
 latex_elements = {
-# The paper size ('letterpaper' or 'a4paper').
-#'papersize': 'letterpaper',
-
-# The font size ('10pt', '11pt' or '12pt').
-#'pointsize': '10pt',
-
-# Additional stuff for the LaTeX preamble.
-#'preamble': '',
+    # The paper size ('letterpaper' or 'a4paper').
+    #'papersize': 'letterpaper',
+    # The font size ('10pt', '11pt' or '12pt').
+    #'pointsize': '10pt',
+    # Additional stuff for the LaTeX preamble.
+    #'preamble': '',
 }
 
 # Grouping the document tree into LaTeX files. List of tuples
 # (source start file, target name, title, author, documentclass [howto/manual]).
 latex_documents = [
-  ('index', 'pymatgen-diffusion.tex', u'pymatgen-diffusion Documentation',
-   __author__, 'manual'),
+    ("index", "pymatgen-diffusion.tex", "pymatgen-diffusion Documentation", __author__, "manual"),
 ]
 
 # The name of an image file (relative to this directory) to place at the top of
 # the title page.
-#latex_logo = None
+# latex_logo = None
 
 # For "manual" documents, if this is true, then toplevel headings are parts,
 # not chapters.
-#latex_use_parts = False
+# latex_use_parts = False
 
 # If true, show page references after internal links.
-#latex_show_pagerefs = False
+# latex_show_pagerefs = False
 
 # If true, show URL addresses after external links.
-#latex_show_urls = False
+# latex_show_urls = False
 
 # Documents to append as an appendix to all manuals.
-#latex_appendices = []
+# latex_appendices = []
 
 # If false, no module index is generated.
-#latex_domain_indices = True
+# latex_domain_indices = True
 
 
 # -- Options for manual page output ------------------------------------------
 
 # One entry per manual page. List of tuples
 # (source start file, name, description, authors, manual section).
-man_pages = [
-    ('index', 'pymatgen-diffusion', u'pymatgen-diffusion Documentation',
-     [__author__], 1)
-]
+man_pages = [("index", "pymatgen-diffusion", "pymatgen-diffusion Documentation", [__author__], 1)]
 
 # If true, show URL addresses after external links.
-#man_show_urls = False
+# man_show_urls = False
 
 
 # -- Options for Texinfo output ----------------------------------------------
@@ -239,59 +233,65 @@
 # (source start file, target name, title, author,
 #  dir menu entry, description, category)
 texinfo_documents = [
-  ('index', 'pymatgen-diffusion', u'pymatgen-diffusion Documentation',
-   __author__, 'pymatgen-diffusion', 'One line description of project.',
-   'Miscellaneous'),
+    (
+        "index",
+        "pymatgen-diffusion",
+        "pymatgen-diffusion Documentation",
+        __author__,
+        "pymatgen-diffusion",
+        "One line description of project.",
+        "Miscellaneous",
+    ),
 ]
 
 # Documents to append as an appendix to all manuals.
-#texinfo_appendices = []
+# texinfo_appendices = []
 
 # If false, no module index is generated.
-#texinfo_domain_indices = True
+# texinfo_domain_indices = True
 
 # How to display URL addresses: 'footnote', 'no', or 'inline'.
-#texinfo_show_urls = 'footnote'
+# texinfo_show_urls = 'footnote'
 
 
 # -- Options for Epub output ---------------------------------------------------
 
 # Bibliographic Dublin Core info.
-epub_title = u'pymatgen-diffusion'
+epub_title = "pymatgen-diffusion"
 epub_author = __author__
-epub_publisher = u'Materials Virtual Lab'
+epub_publisher = "Materials Virtual Lab"
 epub_copyright = copyright
 
 # The language of the text. It defaults to the language option
 # or en if the language is not set.
-#epub_language = ''
+# epub_language = ''
 
 # The scheme of the identifier. Typical schemes are ISBN or URL.
-#epub_scheme = ''
+# epub_scheme = ''
 
 # The unique identifier of the text. This can be a ISBN number
 # or the project homepage.
-#epub_identifier = ''
+# epub_identifier = ''
 
 # A unique identification for the text.
-#epub_uid = ''
+# epub_uid = ''
 
 # A tuple containing the cover image and cover page html template filenames.
-#epub_cover = ()
+# epub_cover = ()
 
 # HTML files that should be inserted before the pages created by sphinx.
 # The format is a list of tuples containing the path and title.
-#epub_pre_files = []
+# epub_pre_files = []
 
 # HTML files shat should be inserted after the pages created by sphinx.
 # The format is a list of tuples containing the path and title.
-#epub_post_files = []
+# epub_post_files = []
 
 # A list of files that should not be packed into the epub file.
-#epub_exclude_files = []
+# epub_exclude_files = []
 
 # The depth of the table of contents in toc.ncx.
-#epub_tocdepth = 3
+# epub_tocdepth = 3
 
 # Allow duplicate toc entries.
-#epub_tocdup = True
+# epub_tocdup = True
diff --git a/docs_rst/modules.rst b/docs_rst/modules.rst
index ea256aa5..a0ff599a 100644
--- a/docs_rst/modules.rst
+++ b/docs_rst/modules.rst
@@ -1,7 +1,7 @@
-pymatgen_diffusion
-==================
+pymatgen
+========
 
 .. toctree::
-   :maxdepth: 6
+   :maxdepth: 7
 
-   pymatgen_diffusion
+   pymatgen
diff --git a/pymatgen/analysis/diffusion/__init__.py b/pymatgen/analysis/diffusion/__init__.py
index def30f3c..445a4f7f 100644
--- a/pymatgen/analysis/diffusion/__init__.py
+++ b/pymatgen/analysis/diffusion/__init__.py
@@ -2,4 +2,6 @@
 Package for diffusion analysis.
 """
 
+__author__ = "Materials Virtual Lab"
+__email__ = "ongsp@eng.ucsd.edu"
 __version__ = "2021.3.5"
diff --git a/setup.py b/setup.py
index 9250294c..5b3bfeb7 100644
--- a/setup.py
+++ b/setup.py
@@ -14,8 +14,8 @@
 
 setup(
     name="pymatgen-analysis-diffusion",
-    packages=find_namespace_packages(include=['pymatgen.analysis.*']),
-    version="2020.10.8",
+    packages=find_namespace_packages(include=["pymatgen.analysis.*"]),
+    version="2021.3.5",
     install_requires=["pymatgen>=2022.0.3", "joblib"],
     extras_require={},
     package_data={},
@@ -38,6 +38,6 @@
         "Topic :: Scientific/Engineering :: Information Analysis",
         "Topic :: Scientific/Engineering :: Physics",
         "Topic :: Scientific/Engineering :: Chemistry",
-        "Topic :: Software Development :: Libraries :: Python Modules"
-    ]
+        "Topic :: Software Development :: Libraries :: Python Modules",
+    ],
 )
diff --git a/tasks.py b/tasks.py
index 26ec3e80..9bb7f880 100644
--- a/tasks.py
+++ b/tasks.py
@@ -1,7 +1,7 @@
 #!/usr/bin/env python
 
 """
-Deployment file to facilitate releases of pymatgen_diffusion.
+Deployment file to facilitate releases of pymatgen.analysis.diffusion.
 """
 
 from __future__ import division
@@ -28,7 +28,7 @@ def make_doc(ctx):
     with cd("docs_rst"):
         ctx.run("cp ../CHANGES.rst change_log.rst")
         ctx.run("sphinx-apidoc --implicit-namespaces --separate -d 7 -o . -f ../pymatgen")
-        ctx.run("rm pymatgen_diffusion*.tests.rst")
+        ctx.run("rm pymatgen*.tests.rst")
         for f in glob.glob("*.rst"):
             if f.startswith("pymatgen") and f.endswith("rst"):
                 newoutput = []
@@ -116,7 +116,7 @@ def release_github(ctx):
 
 @task
 def test(ctx):
-    ctx.run("pytest pymatgen_diffusion")
+    ctx.run("pytest pymatgen")
 
 
 @task