Merge pull request #776 from MolSSI/rel_51

Release v0.51

docs/source/conf.py

@@ -44,6 +44,7 @@
     'sphinx.ext.autosummary',
     'sphinx.ext.viewcode',
     'sphinx.ext.napoleon',
+    'sphinx.ext.extlinks',
     'sphinx_design',
     'sphinxcontrib.autodoc_pydantic',
     'sphinx_copybutton',
@@ -91,7 +92,7 @@
       "molssi_dark": "molssi_main_logo_inverted_white.png",
     },
     "show_toc_level": 2,
-    "header_links_before_dropdown": 4,
+    "header_links_before_dropdown": 8,
     "external_links": [
       {"name": "MolSSI", "url": "https://molssi.org"}
   ],
@@ -108,3 +109,11 @@
 # 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']
+
+# -- extlinks extension ----------------------------------------------------
+
+extlinks = {
+    'issue': ('https://github.com/MolSSI/QCFractal/issues/%s', 'Issue %s'),
+    'pr': ('https://github.com/MolSSI/QCFractal/pull/%s', 'PR %s'),
+    'contrib': ('https://github.com/%s', '@%s'),
+}

docs/source/index.rst

@@ -78,6 +78,7 @@ ensures a streamlined experience with quantum computations.
    Quickstart <quickstart/index.rst>
    Overview <overview/index>
    User Guide <user_guide/index>
+   Release Notes <release_notes>
    Admin Guide <admin_guide/index>
    Web API <web_api/index>
    Developer Guide <developer_guide/index>

docs/source/release_notes.rst

@@ -0,0 +1,36 @@
+Release Notes
+=============
+
+0.51 / 2023-09-12
+-----------------
+
+Many new improvements, but very little in the way of breaking changes. Upgrading qcportal is recommended
+due to efficiency gains, but is not required.
+
+Notable pull requests and features:
+
+- (:pr:`745`) Compute manager documentation (D. Dotson :contrib:`dotsdl`)
+- (:pr:`750`) Use a [computed/generated column](https://www.postgresql.org/docs/current/ddl-generated-columns.html) for lower-case dataset names (lname)
+- (:pr:`751`) Some cleanups, including removing dependence of `geometric_nextchain.py` on QCPortal
+- (:pr:`752`) Tests requiring geoip test data are now automatically skipped if not available
+- (:pr:`753`) Improve/Fix JWT handling
+- (:pr:`757`) Gracefully handle missing User-Agent
+- (:pr:`758`) Requests now will be automatically retried in case of connection or networking issues
+- (:pr:`759`) Implement functionality for checking why a record is in the waiting state
+- (:pr:`760`) Add existing_ok=True for add_dataset
+- (:pr:`761`) Handle duplicates and renames in qcvars
+- (:pr:`762`) Add display of number of records in a dataset, and ability to get number of records in a dataset
+- (:pr:`763`) reset_records() only resets errored records now
+- (:pr:`764`) Add ability to get a list of properties computed in a dataset
+- (:pr:`765`) Improve compile_values and related functions (J. Nash :contrib:`janash`)
+- (:pr:`768`) Enable use of environment variables when specifying paths in the compute manager config
+- (:pr:`769`) Improve the efficiency of adding large numbers of entries to a dataset
+- (:pr:`773`) Improve manager logging of task and record information
+- (:pr:`774`) Removed forced version checks between client and server
+- (:pr:`775`) Add automatic batching in ds.add_entries() and ds.submit()
+
+
+0.50 / 2023-09-12
+-----------------
+
+Major refactoring of everything. Too many changes to enumerate, but see [docs](https://molssi.github.io/QCFractal) for details.