Merge branch 'main' of github.com:molssi/QCFractal into main

docs/requirements.txt

@@ -3,7 +3,7 @@ pydata_sphinx_theme
 sphinx
 sphinx-copybutton
 autodoc-pydantic==1.9.0
-pydantic==1.10.11
+pydantic==1.10.13
 myst-nb
 nglview
 -e ../qcportal

docs/source/_static/css/custom.css

@@ -1,4 +1,9 @@
-@import "../basic.css";
+
+
+body, h1, h2, h3, h4, h5, h6 {
+    font-family: 'Roboto', sans-serif;
+}
+
 
 html[data-theme="light"] {
     --pst-color-primary: #0080C7;
@@ -17,13 +22,17 @@ html[data-theme="dark"] {
 	--pst-color-on-background: #222222;
 	--pst-color-surface: #222222;
 	--pst-color-secondary: #513D92;
-	--pst-color-secondary-highlight: #stats5f48a9;
+	--pst-color-secondary-highlight: #5f48a9;
 }
 
 html[data-theme="light"] a:hover {
 	color: #1A1A1A;
 }
 
+html[data-theme="dark"] a:hover {
+	color: var(--pst-color-primary);
+}
+
 html[data-theme="dark"] h1, html[data-theme="dark"] h2, html[data-theme="dark"] h3, html[data-theme="dark"] h4, html[data-theme="dark"] h5, html[data-theme="dark"] h6 {
 	color: #ffffff;
 }
@@ -63,9 +72,6 @@ html[data-theme="dark"] dt:target {
     background-color: #000000;
 }
 
-html[data-theme="light"] a:visited {
-	color: var(--pst-color-primary);
-}
 
 html .toctree-wrapper li[class^=toctree-l] {
 	list-style: circle;
@@ -85,3 +91,9 @@ img:not(.logo__image, .footer_logo) {
 	width: 100%;
   }
 
+/* Get rid of side bar , based on https://github.com/executablebooks/sphinx-book-theme/issues/732#issuecomment-1752572223 */
+.bd-sidebar-primary div#rtd-footer-container {
+bottom:-1rem;
+margin:-1rem;
+position:fixed;
+}

docs/source/conf.py

@@ -92,7 +92,7 @@
       "molssi_dark": "molssi_main_logo_inverted_white.png",
     },
     "show_toc_level": 2,
-    "header_links_before_dropdown": 8,
+    "header_links_before_dropdown": 6,
     "external_links": [
       {"name": "MolSSI", "url": "https://molssi.org"}
   ],
@@ -104,6 +104,9 @@
 
 html_css_files = ['css/custom.css']
 
+html_context = {
+    'extrahead': '<link href="https://fonts.googleapis.com/css?family=Roboto:400,700&display=swap" rel="stylesheet">'
+}
 
 # 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,

docs/source/index.rst

@@ -5,10 +5,8 @@ The MolSSI QCArchive Project
 QCArchive is a specialized platform designed to support computational chemists in the management and execution of large-scale quantum chemistry calculations. 
 Capable of handling data ranging from thousands to millions of computations, 
 it offers an organized database for storing, sharing, retrieving, and analyzing results. 
-QCArchive addresses the challenges of unique requirements from different QM codes and the intricacies of coordinating distributed computational resources. 
-
-QCArchive's comprehensive architecture, from the central server software (QCFractal) to its client interface (QCPortal) and computational workers (QCFractalCompute), 
-ensures a streamlined experience with quantum computations.
+QCArchive's architecture includes a central server (QCFractal), client interface (QCPortal) and computational workers (QCFractalCompute), 
+ensuring a streamlined experience with quantum chemistry computations.
 
 .. grid:: 1 1 1 1
 

qcfractal/qcfractal/components/managers/socket.py

@@ -96,7 +96,9 @@ def activate(
 
         # Strip out empty tags and programs
         tags = [x.lower() for x in tags if len(x) > 0]
-        programs = {k.lower(): v for k, v in programs.items() if len(k) > 0}
+
+        # Some version strings can contain uppercase characters
+        programs = {k.lower(): [v.lower() for v in vlst] for k, vlst in programs.items() if len(k) > 0}
 
         if len(tags) == 0:
             raise ComputeManagerError("Manager does not have any tags assigned. Use '*' to match all tags")

qcfractal/qcfractal/components/managers/test_manager_client.py

@@ -77,13 +77,18 @@ def test_manager_mclient_activate_normalize(snowflake: QCATestingSnowflake):
 
     mclient1.activate(
         manager_version="v2.0",
-        programs={"qcengine": ["unknown"], "program1": ["v3.0"], "PROgRam2": ["v4.0"]},
+        programs={"qcengine": ["unknown"], "program1": ["v3.0"], "PROgRam2": ["v4.0"], "PROGRAM4": ["v5.0-AB"]},
         tags=["tag1", "taG3", "tAg2", "TAG3", "TAG1"],
     )
 
     manager = client.get_managers(mname1.fullname)
     assert manager.tags == ["tag1", "tag3", "tag2"]
-    assert manager.programs == {"qcengine": ["unknown"], "program1": ["v3.0"], "program2": ["v4.0"]}
+    assert manager.programs == {
+        "qcengine": ["unknown"],
+        "program1": ["v3.0"],
+        "program2": ["v4.0"],
+        "program4": ["v5.0-ab"],
+    }
 
 
 def test_manager_mclient_activate_notags(snowflake: QCATestingSnowflake):

qcportal/qcportal/dataset_models.py

@@ -1045,6 +1045,9 @@ def fetch_records(
 
                     # Check if we have any cached records
                     cached_records = self._cache_data.get_dataset_records(missing_entries, [spec_name])
+                    for _, _, cr in cached_records:
+                        cr.propagate_client(self._client)
+
                     records_batch.extend(cached_records)
 
                     # what we need to fetch from the server
@@ -1171,6 +1174,9 @@ def iterate_records(
 
                         # Check if we have any cached records
                         cached_records = self._cache_data.get_dataset_records(missing_entries, [spec_name])
+                        for _, _, cr in cached_records:
+                            cr.propagate_client(self._client)
+
                         records_batch.extend(cached_records)
 
                         # what we need to fetch from the server