From 1ab7e7ec8d8717c170a0cc03b8104451b9982692 Mon Sep 17 00:00:00 2001 From: bennybp Date: Mon, 16 Sep 2024 20:58:19 +0000 Subject: [PATCH] =?UTF-8?q?Deploying=20to=20gh-pages=20from=20@=20MolSSI/Q?= =?UTF-8?q?CFractal@548f72f714640b4fed0d13fa1e7b67eb263def6e=20?= =?UTF-8?q?=F0=9F=9A=80?= MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit --- .buildinfo | 2 +- _modules/index.html | 4 ++-- _modules/qcfractal/snowflake.html | 4 ++-- _modules/qcfractalcompute/config.html | 4 ++-- _modules/qcportal/client.html | 4 ++-- _modules/qcportal/dataset_models.html | 4 ++-- .../gridoptimization/record_models.html | 4 ++-- _modules/qcportal/internal_jobs/models.html | 4 ++-- _modules/qcportal/manybody/record_models.html | 4 ++-- _modules/qcportal/metadata_models.html | 4 ++-- _modules/qcportal/molecules/models.html | 4 ++-- _modules/qcportal/neb/record_models.html | 4 ++-- .../qcportal/optimization/record_models.html | 4 ++-- _modules/qcportal/reaction/record_models.html | 4 ++-- _modules/qcportal/record_models.html | 4 ++-- .../qcportal/singlepoint/record_models.html | 4 ++-- .../qcportal/torsiondrive/record_models.html | 4 ++-- _static/documentation_options.js | 2 +- admin_guide/cli_admin.html | 4 ++-- admin_guide/configuration.html | 4 ++-- admin_guide/index.html | 4 ++-- admin_guide/managers/index.html | 4 ++-- admin_guide/monitoring.html | 6 +++--- admin_guide/setup.html | 4 ++-- developer_guide/index.html | 4 ++-- genindex.html | 4 ++-- index.html | 4 ++-- objects.inv | Bin 7694 -> 7694 bytes overview/glossary.html | 4 ++-- overview/index.html | 4 ++-- overview/internal_jobs.html | 4 ++-- overview/snowflake.html | 4 ++-- overview/tasks_services.html | 4 ++-- py-modindex.html | 4 ++-- quickstart/index.html | 4 ++-- quickstart/qca_15min.html | 16 +++++++++------- quickstart/record_query.html | 14 +++++++++----- quickstart/record_retrieval.html | 6 +++--- release_notes.html | 4 ++-- search.html | 4 ++-- searchindex.js | 2 +- user_guide/client_setup.html | 4 ++-- user_guide/connecting_qcportal.html | 4 ++-- user_guide/datasets.html | 4 ++-- user_guide/index.html | 4 ++-- user_guide/metadata.html | 4 ++-- user_guide/molecule.html | 4 ++-- user_guide/qcportal_reference.html | 4 ++-- user_guide/query_iterators.html | 4 ++-- user_guide/record_management.html | 4 ++-- user_guide/record_retrieval.html | 4 ++-- user_guide/record_submission.html | 4 ++-- user_guide/records/base.html | 4 ++-- user_guide/records/gridoptimization.html | 4 ++-- user_guide/records/index.html | 4 ++-- user_guide/records/manybody.html | 4 ++-- user_guide/records/neb.html | 4 ++-- user_guide/records/optimization.html | 4 ++-- user_guide/records/reaction.html | 4 ++-- user_guide/records/singlepoint.html | 4 ++-- user_guide/records/torsiondrive.html | 4 ++-- web_api/index.html | 4 ++-- 62 files changed, 135 insertions(+), 129 deletions(-) diff --git a/.buildinfo b/.buildinfo index ab0c15b9b..5c9a39c81 100644 --- a/.buildinfo +++ b/.buildinfo @@ -1,4 +1,4 @@ # Sphinx build info version 1 # This file hashes the configuration used when building these files. When it is not found, a full rebuild will be done. -config: 02c1b9cb296fa7d4539c73002e927ee3 +config: 132318bbde831dd080b8966a2f8df525 tags: 645f666f9bcd5a90fca523b33c5a78b7 diff --git a/_modules/index.html b/_modules/index.html index 5655fcab9..c1811ccae 100644 --- a/_modules/index.html +++ b/_modules/index.html @@ -7,7 +7,7 @@ - Overview: module code — QCArchive 0.56.post5+g1eaee9fa documentation + Overview: module code — QCArchive 0.56.post7+g548f72f7 documentation @@ -39,7 +39,7 @@ - + diff --git a/_modules/qcfractal/snowflake.html b/_modules/qcfractal/snowflake.html index b4458f6a6..5ce366f0c 100644 --- a/_modules/qcfractal/snowflake.html +++ b/_modules/qcfractal/snowflake.html @@ -7,7 +7,7 @@ - qcfractal.snowflake — QCArchive 0.56.post5+g1eaee9fa documentation + qcfractal.snowflake — QCArchive 0.56.post7+g548f72f7 documentation @@ -39,7 +39,7 @@ - + diff --git a/_modules/qcfractalcompute/config.html b/_modules/qcfractalcompute/config.html index f0ff1f4aa..ff99ef16e 100644 --- a/_modules/qcfractalcompute/config.html +++ b/_modules/qcfractalcompute/config.html @@ -7,7 +7,7 @@ - qcfractalcompute.config — QCArchive 0.56.post5+g1eaee9fa documentation + qcfractalcompute.config — QCArchive 0.56.post7+g548f72f7 documentation @@ -39,7 +39,7 @@ - + diff --git a/_modules/qcportal/client.html b/_modules/qcportal/client.html index c6aa571f3..b20f3b352 100644 --- a/_modules/qcportal/client.html +++ b/_modules/qcportal/client.html @@ -7,7 +7,7 @@ - qcportal.client — QCArchive 0.56.post5+g1eaee9fa documentation + qcportal.client — QCArchive 0.56.post7+g548f72f7 documentation @@ -39,7 +39,7 @@ - + diff --git a/_modules/qcportal/dataset_models.html b/_modules/qcportal/dataset_models.html index e9836ff9d..ced81117e 100644 --- a/_modules/qcportal/dataset_models.html +++ b/_modules/qcportal/dataset_models.html @@ -7,7 +7,7 @@ - qcportal.dataset_models — QCArchive 0.56.post5+g1eaee9fa documentation + qcportal.dataset_models — QCArchive 0.56.post7+g548f72f7 documentation @@ -39,7 +39,7 @@ - + diff --git a/_modules/qcportal/gridoptimization/record_models.html b/_modules/qcportal/gridoptimization/record_models.html index a49b2942a..22ed171a6 100644 --- a/_modules/qcportal/gridoptimization/record_models.html +++ b/_modules/qcportal/gridoptimization/record_models.html @@ -7,7 +7,7 @@ - qcportal.gridoptimization.record_models — QCArchive 0.56.post5+g1eaee9fa documentation + qcportal.gridoptimization.record_models — QCArchive 0.56.post7+g548f72f7 documentation @@ -39,7 +39,7 @@ - + diff --git a/_modules/qcportal/internal_jobs/models.html b/_modules/qcportal/internal_jobs/models.html index 870e3a4ac..14d986a2d 100644 --- a/_modules/qcportal/internal_jobs/models.html +++ b/_modules/qcportal/internal_jobs/models.html @@ -7,7 +7,7 @@ - qcportal.internal_jobs.models — QCArchive 0.56.post5+g1eaee9fa documentation + qcportal.internal_jobs.models — QCArchive 0.56.post7+g548f72f7 documentation @@ -39,7 +39,7 @@ - + diff --git a/_modules/qcportal/manybody/record_models.html b/_modules/qcportal/manybody/record_models.html index 42d98666c..792aa3b20 100644 --- a/_modules/qcportal/manybody/record_models.html +++ b/_modules/qcportal/manybody/record_models.html @@ -7,7 +7,7 @@ - qcportal.manybody.record_models — QCArchive 0.56.post5+g1eaee9fa documentation + qcportal.manybody.record_models — QCArchive 0.56.post7+g548f72f7 documentation @@ -39,7 +39,7 @@ - + diff --git a/_modules/qcportal/metadata_models.html b/_modules/qcportal/metadata_models.html index ccf6932e1..4c5521883 100644 --- a/_modules/qcportal/metadata_models.html +++ b/_modules/qcportal/metadata_models.html @@ -7,7 +7,7 @@ - qcportal.metadata_models — QCArchive 0.56.post5+g1eaee9fa documentation + qcportal.metadata_models — QCArchive 0.56.post7+g548f72f7 documentation @@ -39,7 +39,7 @@ - + diff --git a/_modules/qcportal/molecules/models.html b/_modules/qcportal/molecules/models.html index c5856816b..25d89b254 100644 --- a/_modules/qcportal/molecules/models.html +++ b/_modules/qcportal/molecules/models.html @@ -7,7 +7,7 @@ - qcportal.molecules.models — QCArchive 0.56.post5+g1eaee9fa documentation + qcportal.molecules.models — QCArchive 0.56.post7+g548f72f7 documentation @@ -39,7 +39,7 @@ - + diff --git a/_modules/qcportal/neb/record_models.html b/_modules/qcportal/neb/record_models.html index cdd94dad0..90bf81b7c 100644 --- a/_modules/qcportal/neb/record_models.html +++ b/_modules/qcportal/neb/record_models.html @@ -7,7 +7,7 @@ - qcportal.neb.record_models — QCArchive 0.56.post5+g1eaee9fa documentation + qcportal.neb.record_models — QCArchive 0.56.post7+g548f72f7 documentation @@ -39,7 +39,7 @@ - + diff --git a/_modules/qcportal/optimization/record_models.html b/_modules/qcportal/optimization/record_models.html index 2424ada0b..3268a0915 100644 --- a/_modules/qcportal/optimization/record_models.html +++ b/_modules/qcportal/optimization/record_models.html @@ -7,7 +7,7 @@ - qcportal.optimization.record_models — QCArchive 0.56.post5+g1eaee9fa documentation + qcportal.optimization.record_models — QCArchive 0.56.post7+g548f72f7 documentation @@ -39,7 +39,7 @@ - + diff --git a/_modules/qcportal/reaction/record_models.html b/_modules/qcportal/reaction/record_models.html index 8674f9c0c..1b4a1a609 100644 --- a/_modules/qcportal/reaction/record_models.html +++ b/_modules/qcportal/reaction/record_models.html @@ -7,7 +7,7 @@ - qcportal.reaction.record_models — QCArchive 0.56.post5+g1eaee9fa documentation + qcportal.reaction.record_models — QCArchive 0.56.post7+g548f72f7 documentation @@ -39,7 +39,7 @@ - + diff --git a/_modules/qcportal/record_models.html b/_modules/qcportal/record_models.html index d5ee7dfa5..8fd5b0f38 100644 --- a/_modules/qcportal/record_models.html +++ b/_modules/qcportal/record_models.html @@ -7,7 +7,7 @@ - qcportal.record_models — QCArchive 0.56.post5+g1eaee9fa documentation + qcportal.record_models — QCArchive 0.56.post7+g548f72f7 documentation @@ -39,7 +39,7 @@ - + diff --git a/_modules/qcportal/singlepoint/record_models.html b/_modules/qcportal/singlepoint/record_models.html index f2d989f46..b9ed06084 100644 --- a/_modules/qcportal/singlepoint/record_models.html +++ b/_modules/qcportal/singlepoint/record_models.html @@ -7,7 +7,7 @@ - qcportal.singlepoint.record_models — QCArchive 0.56.post5+g1eaee9fa documentation + qcportal.singlepoint.record_models — QCArchive 0.56.post7+g548f72f7 documentation @@ -39,7 +39,7 @@ - + diff --git a/_modules/qcportal/torsiondrive/record_models.html b/_modules/qcportal/torsiondrive/record_models.html index 4a308a126..125790eda 100644 --- a/_modules/qcportal/torsiondrive/record_models.html +++ b/_modules/qcportal/torsiondrive/record_models.html @@ -7,7 +7,7 @@ - qcportal.torsiondrive.record_models — QCArchive 0.56.post5+g1eaee9fa documentation + qcportal.torsiondrive.record_models — QCArchive 0.56.post7+g548f72f7 documentation @@ -39,7 +39,7 @@ - + diff --git a/_static/documentation_options.js b/_static/documentation_options.js index a253ff524..03b9d8587 100644 --- a/_static/documentation_options.js +++ b/_static/documentation_options.js @@ -1,5 +1,5 @@ const DOCUMENTATION_OPTIONS = { - VERSION: '0.56.post5+g1eaee9fa', + VERSION: '0.56.post7+g548f72f7', LANGUAGE: 'en', COLLAPSE_INDEX: false, BUILDER: 'html', diff --git a/admin_guide/cli_admin.html b/admin_guide/cli_admin.html index ad6c1742a..23f9a3cec 100644 --- a/admin_guide/cli_admin.html +++ b/admin_guide/cli_admin.html @@ -8,7 +8,7 @@ - Administration & maintenance — QCArchive 0.56.post5+g1eaee9fa documentation + Administration & maintenance — QCArchive 0.56.post7+g548f72f7 documentation @@ -40,7 +40,7 @@ - + diff --git a/admin_guide/configuration.html b/admin_guide/configuration.html index ea3385005..e20340ca4 100644 --- a/admin_guide/configuration.html +++ b/admin_guide/configuration.html @@ -8,7 +8,7 @@ - Server Configuration — QCArchive 0.56.post5+g1eaee9fa documentation + Server Configuration — QCArchive 0.56.post7+g548f72f7 documentation @@ -40,7 +40,7 @@ - + diff --git a/admin_guide/index.html b/admin_guide/index.html index 39e96ef2f..c4591692a 100644 --- a/admin_guide/index.html +++ b/admin_guide/index.html @@ -8,7 +8,7 @@ - QCFractal Server User Guide — QCArchive 0.56.post5+g1eaee9fa documentation + QCFractal Server User Guide — QCArchive 0.56.post7+g548f72f7 documentation @@ -40,7 +40,7 @@ - + diff --git a/admin_guide/managers/index.html b/admin_guide/managers/index.html index 681c31e51..1febd283f 100644 --- a/admin_guide/managers/index.html +++ b/admin_guide/managers/index.html @@ -8,7 +8,7 @@ - QCFractalCompute - Compute Managers and Workers — QCArchive 0.56.post5+g1eaee9fa documentation + QCFractalCompute - Compute Managers and Workers — QCArchive 0.56.post7+g548f72f7 documentation @@ -40,7 +40,7 @@ - + diff --git a/admin_guide/monitoring.html b/admin_guide/monitoring.html index 77d1af430..db455b0e8 100644 --- a/admin_guide/monitoring.html +++ b/admin_guide/monitoring.html @@ -8,7 +8,7 @@ - Server administration via client and API — QCArchive 0.56.post5+g1eaee9fa documentation + Server administration via client and API — QCArchive 0.56.post7+g548f72f7 documentation @@ -40,7 +40,7 @@ - + @@ -1204,7 +1204,7 @@

Server administration via client and API
-validator parse_dates  »  added_after, scheduled_after, last_updated_before, last_updated_after, added_before, scheduled_before[source]#
+validator parse_dates  »  added_after, scheduled_before, last_updated_after, added_before, scheduled_after, last_updated_before[source]#
diff --git a/admin_guide/setup.html b/admin_guide/setup.html index f7c463fcb..e59791073 100644 --- a/admin_guide/setup.html +++ b/admin_guide/setup.html @@ -8,7 +8,7 @@ - QCFractal Installation and Setup — QCArchive 0.56.post5+g1eaee9fa documentation + QCFractal Installation and Setup — QCArchive 0.56.post7+g548f72f7 documentation @@ -40,7 +40,7 @@ - + diff --git a/developer_guide/index.html b/developer_guide/index.html index 0490eb484..bdee1a524 100644 --- a/developer_guide/index.html +++ b/developer_guide/index.html @@ -8,7 +8,7 @@ - Developer Guide — QCArchive 0.56.post5+g1eaee9fa documentation + Developer Guide — QCArchive 0.56.post7+g548f72f7 documentation @@ -40,7 +40,7 @@ - + diff --git a/genindex.html b/genindex.html index 540003a2c..d370c36e8 100644 --- a/genindex.html +++ b/genindex.html @@ -7,7 +7,7 @@ - Index — QCArchive 0.56.post5+g1eaee9fa documentation + Index — QCArchive 0.56.post7+g548f72f7 documentation @@ -39,7 +39,7 @@ - + diff --git a/index.html b/index.html index 5a325140f..f79153958 100644 --- a/index.html +++ b/index.html @@ -8,7 +8,7 @@ - The MolSSI QCArchive Project — QCArchive 0.56.post5+g1eaee9fa documentation + The MolSSI QCArchive Project — QCArchive 0.56.post7+g548f72f7 documentation @@ -40,7 +40,7 @@ - + diff --git a/objects.inv b/objects.inv index 7655baacea2ea8b5327ea5a7d6c741ca99b4079b..2422e2f440e8d63c55c7ef50c0eca38e869b1f2c 100644 GIT binary patch delta 22 dcmeCP>9d*O#%->hZfatYW^R;bzA9d*O#%-#dZkU>wnrfMrxG`|AEC5$92igDt diff --git a/overview/glossary.html b/overview/glossary.html index 6847ede80..3f1fc4f1b 100644 --- a/overview/glossary.html +++ b/overview/glossary.html @@ -8,7 +8,7 @@ - Glossary of Common Concepts — QCArchive 0.56.post5+g1eaee9fa documentation + Glossary of Common Concepts — QCArchive 0.56.post7+g548f72f7 documentation @@ -40,7 +40,7 @@ - + diff --git a/overview/index.html b/overview/index.html index ff85fedf0..4931ee7bd 100644 --- a/overview/index.html +++ b/overview/index.html @@ -8,7 +8,7 @@ - QCArchive Overview — QCArchive 0.56.post5+g1eaee9fa documentation + QCArchive Overview — QCArchive 0.56.post7+g548f72f7 documentation @@ -40,7 +40,7 @@ - + diff --git a/overview/internal_jobs.html b/overview/internal_jobs.html index 95d33b526..86ab7f7f9 100644 --- a/overview/internal_jobs.html +++ b/overview/internal_jobs.html @@ -8,7 +8,7 @@ - Internal Jobs — QCArchive 0.56.post5+g1eaee9fa documentation + Internal Jobs — QCArchive 0.56.post7+g548f72f7 documentation @@ -40,7 +40,7 @@ - + diff --git a/overview/snowflake.html b/overview/snowflake.html index 1bee509fa..e80dce724 100644 --- a/overview/snowflake.html +++ b/overview/snowflake.html @@ -8,7 +8,7 @@ - QCFractal Snowflake — QCArchive 0.56.post5+g1eaee9fa documentation + QCFractal Snowflake — QCArchive 0.56.post7+g548f72f7 documentation @@ -40,7 +40,7 @@ - + diff --git a/overview/tasks_services.html b/overview/tasks_services.html index ef05af64f..0aa8048a5 100644 --- a/overview/tasks_services.html +++ b/overview/tasks_services.html @@ -8,7 +8,7 @@ - Tasks and Services — QCArchive 0.56.post5+g1eaee9fa documentation + Tasks and Services — QCArchive 0.56.post7+g548f72f7 documentation @@ -40,7 +40,7 @@ - + diff --git a/py-modindex.html b/py-modindex.html index 44296f09b..11c7a56fe 100644 --- a/py-modindex.html +++ b/py-modindex.html @@ -7,7 +7,7 @@ - Python Module Index — QCArchive 0.56.post5+g1eaee9fa documentation + Python Module Index — QCArchive 0.56.post7+g548f72f7 documentation @@ -39,7 +39,7 @@ - + diff --git a/quickstart/index.html b/quickstart/index.html index 85f453bc0..1bcb9b18e 100644 --- a/quickstart/index.html +++ b/quickstart/index.html @@ -8,7 +8,7 @@ - QCArchive Quickstart — QCArchive 0.56.post5+g1eaee9fa documentation + QCArchive Quickstart — QCArchive 0.56.post7+g548f72f7 documentation @@ -40,7 +40,7 @@ - + diff --git a/quickstart/qca_15min.html b/quickstart/qca_15min.html index 5e3eddfdd..e482d71b1 100644 --- a/quickstart/qca_15min.html +++ b/quickstart/qca_15min.html @@ -8,7 +8,7 @@ - QCArchive in 15 minutes — QCArchive 0.56.post5+g1eaee9fa documentation + QCArchive in 15 minutes — QCArchive 0.56.post7+g548f72f7 documentation @@ -40,13 +40,13 @@ - + - + @@ -511,7 +511,7 @@

Connecting to a server
-
WARNING: This client version is newer than the server version. This may work if the versions are close, but expect exceptions and errors if attempting things the server does not support. client version: 0.56.post5+g1eaee9fa, server version: 0.55
+
WARNING: This client version is newer than the server version. This may work if the versions are close, but expect exceptions and errors if attempting things the server does not support. client version: 0.56.post7+g548f72f7, server version: 0.55
 

 

 
PortalClient(server_name='MolSSI QCFractal Demo Server', address='https://qcademo.molssi.org/', username='None')
@@ -582,7 +582,9 @@ 
How do I retrieve computation results by ID?
 
Molecule: H2, Energy: -1.1117197122934774
-Molecule: HO, Energy: -74.36430040801095
+

+

+
Molecule: HO, Energy: -74.36430040801095
 Molecule: H2O, Energy: -74.82586558254185
 

 

@@ -929,7 +931,7 @@ 
Submitting Computations
 

 

-
WARNING: This client version is newer than the server version. This may work if the versions are close, but expect exceptions and errors if attempting things the server does not support. client version: 0.56.post5+g1eaee9fa, server version: 0.55
+
WARNING: This client version is newer than the server version. This may work if the versions are close, but expect exceptions and errors if attempting things the server does not support. client version: 0.56.post7+g548f72f7, server version: 0.55
 

 

 

@@ -961,7 +963,7 @@ 
How do I submit a computation?
-

+

 

 
To submit our single point computation, we will use the add_singlepoints method.
 We will submit two single point computations for the same molecule using different methods.

diff --git a/quickstart/record_query.html b/quickstart/record_query.html
index 3193e6bea..65fe7e0ce 100644
--- a/quickstart/record_query.html
+++ b/quickstart/record_query.html
@@ -8,7 +8,7 @@
     
     
 
-    How do I search for specific types of computations? — QCArchive 0.56.post5+g1eaee9fa documentation
+    How do I search for specific types of computations? — QCArchive 0.56.post7+g548f72f7 documentation
   
   
   
@@ -40,7 +40,7 @@
 
   
 
-    
+    
     
     
     
@@ -503,7 +503,7 @@ 
Create a client object and connect to the demo server
-
WARNING: This client version is newer than the server version. This may work if the versions are close, but expect exceptions and errors if attempting things the server does not support. client version: 0.56.post5+g1eaee9fa, server version: 0.55
+
WARNING: This client version is newer than the server version. This may work if the versions are close, but expect exceptions and errors if attempting things the server does not support. client version: 0.56.post7+g548f72f7, server version: 0.55
@@ -694,8 +694,12 @@

Querying by computation details 
78 Molecule(name='B', formula='B', hash='52710ba')
 77 Molecule(name='O', formula='O', hash='61591a7')
-76 Molecule(name='He', formula='He', hash='b3855c6')
-75 Molecule(name='F', formula='F', hash='3fdfbc3')
+
+
+
76 Molecule(name='He', formula='He', hash='b3855c6')
+
+
+
75 Molecule(name='F', formula='F', hash='3fdfbc3')
 74 Molecule(name='C', formula='C', hash='9590329')
diff --git a/quickstart/record_retrieval.html b/quickstart/record_retrieval.html index 303a9f31b..4e0190ab6 100644 --- a/quickstart/record_retrieval.html +++ b/quickstart/record_retrieval.html @@ -8,7 +8,7 @@ - How do I retrieve computation results by ID? — QCArchive 0.56.post5+g1eaee9fa documentation + How do I retrieve computation results by ID? — QCArchive 0.56.post7+g548f72f7 documentation @@ -40,7 +40,7 @@ - + @@ -507,7 +507,7 @@

Create a client object and connect to the demo server

-
WARNING: This client version is newer than the server version. This may work if the versions are close, but expect exceptions and errors if attempting things the server does not support. client version: 0.56.post5+g1eaee9fa, server version: 0.55
+
WARNING: This client version is newer than the server version. This may work if the versions are close, but expect exceptions and errors if attempting things the server does not support. client version: 0.56.post7+g548f72f7, server version: 0.55
diff --git a/release_notes.html b/release_notes.html index 28af190ba..d44b03ccf 100644 --- a/release_notes.html +++ b/release_notes.html @@ -8,7 +8,7 @@ - Release Notes — QCArchive 0.56.post5+g1eaee9fa documentation + Release Notes — QCArchive 0.56.post7+g548f72f7 documentation @@ -40,7 +40,7 @@ - + diff --git a/search.html b/search.html index 85f2847c3..91155fe24 100644 --- a/search.html +++ b/search.html @@ -6,7 +6,7 @@ - Search - QCArchive 0.56.post5+g1eaee9fa documentation + Search - QCArchive 0.56.post7+g548f72f7 documentation @@ -38,7 +38,7 @@ - + diff --git a/searchindex.js b/searchindex.js index 5f2447f4e..e28c5c3f6 100644 --- a/searchindex.js +++ b/searchindex.js @@ -1 +1 @@ -Search.setIndex({"alltitles": {"0.50 / 2023-09-12": [[17, "id8"]], "0.51 / 2023-10-19": [[17, "id7"]], "0.52 / 2023-11-29": [[17, "id6"]], "0.53 / 2024-01-09": [[17, "id5"]], "0.54 / 2024-04-09": [[17, "id4"]], "0.54.1 / 2024-04-12": [[17, "id3"]], "0.55 / 2024-05-23": [[17, "id2"]], "0.56 / 2024-07-09": 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"qcportal.client.PortalClient.get_internal_job", false]], "get_managers() (portalclient method)": [[24, "qcportal.client.PortalClient.get_managers", false]], "get_manybodys() (portalclient method)": [[24, "qcportal.client.PortalClient.get_manybodys", false]], "get_molecules() (portalclient method)": [[24, "qcportal.client.PortalClient.get_molecules", false]], "get_motd() (portalclient method)": [[24, "qcportal.client.PortalClient.get_motd", false]], "get_nebs() (portalclient method)": [[24, "qcportal.client.PortalClient.get_nebs", false]], "get_optimizations() (portalclient method)": [[24, "qcportal.client.PortalClient.get_optimizations", false]], "get_properties_df() (basedataset method)": [[29, "qcportal.dataset_models.BaseDataset.get_properties_df", false]], "get_reactions() (portalclient method)": [[24, "qcportal.client.PortalClient.get_reactions", false]], "get_record() (basedataset method)": [[29, "qcportal.dataset_models.BaseDataset.get_record", false]], "get_records() 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"qcportal.neb.NEBRecord.initial_chain", false]], "initial_chain_ (nebrecord attribute)": [[33, "qcportal.neb.NEBRecord.initial_chain_", false]], "initial_chain_molecule_ids_ (nebrecord attribute)": [[33, "qcportal.neb.NEBRecord.initial_chain_molecule_ids_", false]], "initial_molecule (gridoptimizationrecord property)": [[30, "qcportal.gridoptimization.GridoptimizationRecord.initial_molecule", false]], "initial_molecule (manybodyrecord property)": [[32, "qcportal.manybody.ManybodyRecord.initial_molecule", false]], "initial_molecule (optimizationrecord property)": [[34, "qcportal.optimization.OptimizationRecord.initial_molecule", false]], "initial_molecule_ (gridoptimizationrecord attribute)": [[30, "qcportal.gridoptimization.GridoptimizationRecord.initial_molecule_", false]], "initial_molecule_ (manybodyrecord attribute)": [[32, "qcportal.manybody.ManybodyRecord.initial_molecule_", false]], "initial_molecule_ (optimizationrecord attribute)": [[34, "qcportal.optimization.OptimizationRecord.initial_molecule_", false]], "initial_molecule_id (gridoptimizationrecord attribute)": [[30, "qcportal.gridoptimization.GridoptimizationRecord.initial_molecule_id", false]], "initial_molecule_id (manybodyrecord attribute)": [[32, "qcportal.manybody.ManybodyRecord.initial_molecule_id", false]], "initial_molecule_id (optimizationrecord attribute)": [[34, "qcportal.optimization.OptimizationRecord.initial_molecule_id", false]], "initial_molecules (torsiondriverecord property)": [[37, "qcportal.torsiondrive.TorsiondriveRecord.initial_molecules", false]], "initial_molecules_ (torsiondriverecord attribute)": [[37, "qcportal.torsiondrive.TorsiondriveRecord.initial_molecules_", false]], "initial_molecules_ids_ (torsiondriverecord attribute)": [[37, "qcportal.torsiondrive.TorsiondriveRecord.initial_molecules_ids_", false]], "inserted_idx (insertmetadata attribute)": [[22, "qcportal.metadata_models.InsertMetadata.inserted_idx", false]], "insertmetadata (class in qcportal.metadata_models)": [[22, "qcportal.metadata_models.InsertMetadata", false]], "internaljobqueryiterator (class in qcportal.internal_jobs.models)": [[4, "qcportal.internal_jobs.models.InternalJobQueryIterator", false]], "internaljobstatusenum (class in qcportal.internal_jobs.models)": [[4, "qcportal.internal_jobs.models.InternalJobStatusEnum", false]], "invalid (recordstatusenum attribute)": [[29, "qcportal.record_models.RecordStatusEnum.invalid", false]], "invalidate_records() (basedataset method)": [[29, "qcportal.dataset_models.BaseDataset.invalidate_records", false]], "invalidate_records() (portalclient method)": [[24, "qcportal.client.PortalClient.invalidate_records", false]], "is_service (baserecord attribute)": [[29, "qcportal.record_models.BaseRecord.is_service", false]], "is_service (gridoptimizationrecord attribute)": [[30, "qcportal.gridoptimization.GridoptimizationRecord.is_service", false]], "is_service (manybodyrecord attribute)": [[32, "qcportal.manybody.ManybodyRecord.is_service", false]], "is_service (nebrecord attribute)": [[33, "qcportal.neb.NEBRecord.is_service", false]], "is_service (optimizationrecord attribute)": [[34, "qcportal.optimization.OptimizationRecord.is_service", false]], "is_service (reactionrecord attribute)": [[35, "qcportal.reaction.ReactionRecord.is_service", false]], "is_service (singlepointrecord attribute)": [[36, "qcportal.singlepoint.SinglepointRecord.is_service", false]], "is_service (torsiondriverecord attribute)": [[37, "qcportal.torsiondrive.TorsiondriveRecord.is_service", false]], "is_view (basedataset property)": [[29, "qcportal.dataset_models.BaseDataset.is_view", false]], "isalnum() (internaljobstatusenum method)": [[4, "qcportal.internal_jobs.models.InternalJobStatusEnum.isalnum", false]], "isalnum() (recordstatusenum method)": [[29, "qcportal.record_models.RecordStatusEnum.isalnum", false]], "isalpha() (internaljobstatusenum method)": [[4, "qcportal.internal_jobs.models.InternalJobStatusEnum.isalpha", false]], "isalpha() (recordstatusenum method)": [[29, "qcportal.record_models.RecordStatusEnum.isalpha", false]], "isascii() (internaljobstatusenum method)": [[4, "qcportal.internal_jobs.models.InternalJobStatusEnum.isascii", false]], "isascii() (recordstatusenum method)": [[29, "qcportal.record_models.RecordStatusEnum.isascii", false]], "isdecimal() (internaljobstatusenum method)": [[4, "qcportal.internal_jobs.models.InternalJobStatusEnum.isdecimal", false]], "isdecimal() (recordstatusenum method)": [[29, "qcportal.record_models.RecordStatusEnum.isdecimal", false]], "isdigit() (internaljobstatusenum method)": [[4, "qcportal.internal_jobs.models.InternalJobStatusEnum.isdigit", false]], "isdigit() (recordstatusenum method)": [[29, "qcportal.record_models.RecordStatusEnum.isdigit", false]], "isidentifier() (internaljobstatusenum method)": [[4, "qcportal.internal_jobs.models.InternalJobStatusEnum.isidentifier", false]], "isidentifier() (recordstatusenum method)": [[29, "qcportal.record_models.RecordStatusEnum.isidentifier", false]], "islower() (internaljobstatusenum method)": [[4, "qcportal.internal_jobs.models.InternalJobStatusEnum.islower", false]], "islower() (recordstatusenum method)": [[29, "qcportal.record_models.RecordStatusEnum.islower", false]], "isnumeric() (internaljobstatusenum method)": [[4, "qcportal.internal_jobs.models.InternalJobStatusEnum.isnumeric", false]], "isnumeric() (recordstatusenum method)": [[29, "qcportal.record_models.RecordStatusEnum.isnumeric", false]], "isprintable() (internaljobstatusenum method)": [[4, "qcportal.internal_jobs.models.InternalJobStatusEnum.isprintable", false]], "isprintable() (recordstatusenum method)": [[29, "qcportal.record_models.RecordStatusEnum.isprintable", false]], "isspace() (internaljobstatusenum method)": [[4, "qcportal.internal_jobs.models.InternalJobStatusEnum.isspace", false]], "isspace() (recordstatusenum method)": [[29, "qcportal.record_models.RecordStatusEnum.isspace", false]], "istitle() (internaljobstatusenum method)": [[4, "qcportal.internal_jobs.models.InternalJobStatusEnum.istitle", false]], "istitle() (recordstatusenum method)": [[29, "qcportal.record_models.RecordStatusEnum.istitle", false]], "isupper() (internaljobstatusenum method)": [[4, "qcportal.internal_jobs.models.InternalJobStatusEnum.isupper", false]], "isupper() (recordstatusenum method)": [[29, "qcportal.record_models.RecordStatusEnum.isupper", false]], "iterate_entries() (basedataset method)": [[29, "qcportal.dataset_models.BaseDataset.iterate_entries", false]], "iterate_records() (basedataset method)": [[29, "qcportal.dataset_models.BaseDataset.iterate_records", false]], "job_id (internaljobqueryfilters attribute)": [[4, "qcportal.internal_jobs.models.InternalJobQueryFilters.job_id", false]], "join() (internaljobstatusenum method)": [[4, "qcportal.internal_jobs.models.InternalJobStatusEnum.join", false]], "join() (recordstatusenum method)": [[29, "qcportal.record_models.RecordStatusEnum.join", false]], "keywords (gridoptimizationspecification attribute)": [[30, "qcportal.gridoptimization.GridoptimizationSpecification.keywords", false]], "keywords (manybodyspecification attribute)": [[32, "qcportal.manybody.ManybodySpecification.keywords", false]], "keywords (nebspecification attribute)": [[33, "qcportal.neb.NEBSpecification.keywords", false]], "keywords (optimizationspecification attribute)": [[34, "qcportal.optimization.OptimizationSpecification.keywords", false]], "keywords (qcspecification attribute)": [[36, "qcportal.singlepoint.QCSpecification.keywords", false]], "keywords (reactionspecification attribute)": [[35, "qcportal.reaction.ReactionSpecification.keywords", false]], "keywords (torsiondrivespecification attribute)": [[37, "qcportal.torsiondrive.TorsiondriveSpecification.keywords", false]], "kwargs (internaljob attribute)": [[4, "qcportal.internal_jobs.models.InternalJob.kwargs", false]], "last_updated (internaljob attribute)": [[4, "qcportal.internal_jobs.models.InternalJob.last_updated", false]], "last_updated_after (internaljobqueryfilters attribute)": [[4, "qcportal.internal_jobs.models.InternalJobQueryFilters.last_updated_after", false]], "last_updated_before (internaljobqueryfilters attribute)": [[4, "qcportal.internal_jobs.models.InternalJobQueryFilters.last_updated_before", false]], "limit (internaljobqueryfilters attribute)": [[4, "qcportal.internal_jobs.models.InternalJobQueryFilters.limit", false]], "list_datasets() (portalclient method)": [[24, "qcportal.client.PortalClient.list_datasets", false]], "list_datasets_table() (portalclient method)": [[24, "qcportal.client.PortalClient.list_datasets_table", false]], "list_groups() (portalclient method)": [[24, "qcportal.client.PortalClient.list_groups", false]], "list_roles() (portalclient method)": [[24, "qcportal.client.PortalClient.list_roles", false]], "list_users() (portalclient method)": [[24, "qcportal.client.PortalClient.list_users", false]], "ljust() (internaljobstatusenum method)": [[4, "qcportal.internal_jobs.models.InternalJobStatusEnum.ljust", false]], "ljust() (recordstatusenum method)": [[29, "qcportal.record_models.RecordStatusEnum.ljust", false]], "low (priorityenum attribute)": [[29, "qcportal.record_models.PriorityEnum.low", false]], "lower() (internaljobstatusenum method)": [[4, "qcportal.internal_jobs.models.InternalJobStatusEnum.lower", false]], "lower() (recordstatusenum method)": [[29, "qcportal.record_models.RecordStatusEnum.lower", false]], "lstrip() (internaljobstatusenum method)": [[4, "qcportal.internal_jobs.models.InternalJobStatusEnum.lstrip", false]], "lstrip() (recordstatusenum method)": [[29, "qcportal.record_models.RecordStatusEnum.lstrip", false]], "make_ordered_status() (recordstatusenum class method)": [[29, "qcportal.record_models.RecordStatusEnum.make_ordered_status", false]], "make_request() (portalclient method)": [[24, "qcportal.client.PortalClient.make_request", false]], "maketrans() (internaljobstatusenum static method)": [[4, "qcportal.internal_jobs.models.InternalJobStatusEnum.maketrans", false]], "maketrans() (recordstatusenum static method)": [[29, "qcportal.record_models.RecordStatusEnum.maketrans", false]], "manager_name (baserecord attribute)": [[29, "qcportal.record_models.BaseRecord.manager_name", false]], "manager_name (gridoptimizationrecord attribute)": [[30, "qcportal.gridoptimization.GridoptimizationRecord.manager_name", false]], "manager_name (manybodyrecord attribute)": [[32, "qcportal.manybody.ManybodyRecord.manager_name", false]], "manager_name (nebrecord attribute)": [[33, "qcportal.neb.NEBRecord.manager_name", false]], "manager_name (optimizationrecord attribute)": [[34, "qcportal.optimization.OptimizationRecord.manager_name", false]], "manager_name (reactionrecord attribute)": [[35, "qcportal.reaction.ReactionRecord.manager_name", false]], "manager_name (singlepointrecord attribute)": [[36, "qcportal.singlepoint.SinglepointRecord.manager_name", false]], "manager_name (torsiondriverecord attribute)": [[37, "qcportal.torsiondrive.TorsiondriveRecord.manager_name", false]], "manybodyrecord (class in qcportal.manybody)": [[32, "qcportal.manybody.ManybodyRecord", false]], "manybodyspecification (class in qcportal.manybody)": [[32, "qcportal.manybody.ManybodySpecification", false]], "max_nodes (lsfexecutorconfig attribute)": [[3, "qcfractalcompute.config.LSFExecutorConfig.max_nodes", false]], "max_nodes (slurmexecutorconfig attribute)": [[3, "qcfractalcompute.config.SlurmExecutorConfig.max_nodes", false]], "max_nodes (torqueexecutorconfig attribute)": [[3, "qcfractalcompute.config.TorqueExecutorConfig.max_nodes", false]], "max_workers (localexecutorconfig attribute)": [[3, "qcfractalcompute.config.LocalExecutorConfig.max_workers", false]], "memory_per_worker (localexecutorconfig attribute)": [[3, "qcfractalcompute.config.LocalExecutorConfig.memory_per_worker", false]], "memory_per_worker (lsfexecutorconfig attribute)": [[3, "qcfractalcompute.config.LSFExecutorConfig.memory_per_worker", false]], "memory_per_worker (slurmexecutorconfig attribute)": [[3, "qcfractalcompute.config.SlurmExecutorConfig.memory_per_worker", false]], "memory_per_worker (torqueexecutorconfig attribute)": [[3, "qcfractalcompute.config.TorqueExecutorConfig.memory_per_worker", false]], "merge() (insertmetadata static method)": [[22, "qcportal.metadata_models.InsertMetadata.merge", false]], "metadata (basedataset attribute)": [[29, "qcportal.dataset_models.BaseDataset.metadata", false]], "method (qcspecification attribute)": [[36, "qcportal.singlepoint.QCSpecification.method", false]], "minimum_optimizations (torsiondriverecord property)": [[37, "qcportal.torsiondrive.TorsiondriveRecord.minimum_optimizations", false]], "minimum_optimizations_ (torsiondriverecord attribute)": [[37, "qcportal.torsiondrive.TorsiondriveRecord.minimum_optimizations_", false]], "modified_on (baserecord attribute)": [[29, "qcportal.record_models.BaseRecord.modified_on", false]], "modified_on (gridoptimizationrecord attribute)": [[30, "qcportal.gridoptimization.GridoptimizationRecord.modified_on", false]], "modified_on (manybodyrecord attribute)": [[32, "qcportal.manybody.ManybodyRecord.modified_on", false]], "modified_on (nebrecord attribute)": [[33, "qcportal.neb.NEBRecord.modified_on", false]], "modified_on (optimizationrecord attribute)": [[34, "qcportal.optimization.OptimizationRecord.modified_on", false]], "modified_on (reactionrecord attribute)": [[35, "qcportal.reaction.ReactionRecord.modified_on", false]], "modified_on (singlepointrecord attribute)": [[36, "qcportal.singlepoint.SinglepointRecord.modified_on", false]], "modified_on (torsiondriverecord attribute)": [[37, "qcportal.torsiondrive.TorsiondriveRecord.modified_on", false]], "modify_molecule() (portalclient method)": [[24, "qcportal.client.PortalClient.modify_molecule", false]], "modify_records() (basedataset method)": [[29, "qcportal.dataset_models.BaseDataset.modify_records", false]], "modify_records() (portalclient method)": [[24, "qcportal.client.PortalClient.modify_records", false]], "modify_role() (portalclient method)": [[24, "qcportal.client.PortalClient.modify_role", false]], "modify_user() (portalclient method)": [[24, "qcportal.client.PortalClient.modify_user", false]], "module": [[4, "module-qcportal.internal_jobs.models", false]], "molecule (singlepointrecord property)": [[36, "qcportal.singlepoint.SinglepointRecord.molecule", false]], "molecule_ (singlepointrecord attribute)": [[36, "qcportal.singlepoint.SinglepointRecord.molecule_", false]], "molecule_id (singlepointrecord attribute)": [[36, "qcportal.singlepoint.SinglepointRecord.molecule_id", false]], "moleculequeryiterator (class in qcportal.molecules.models)": [[24, "qcportal.molecules.models.MoleculeQueryIterator", false], [25, "qcportal.molecules.models.MoleculeQueryIterator", false]], "n_accepted (taskreturnmetadata property)": [[22, "qcportal.metadata_models.TaskReturnMetadata.n_accepted", false]], "n_children_deleted (deletemetadata attribute)": [[22, "qcportal.metadata_models.DeleteMetadata.n_children_deleted", false]], "n_children_updated (updatemetadata attribute)": [[22, "qcportal.metadata_models.UpdateMetadata.n_children_updated", false]], "n_deleted (deletemetadata property)": [[22, "qcportal.metadata_models.DeleteMetadata.n_deleted", false]], "n_errors (deletemetadata property)": [[22, "qcportal.metadata_models.DeleteMetadata.n_errors", false]], "n_errors (insertmetadata property)": [[22, "qcportal.metadata_models.InsertMetadata.n_errors", false]], "n_errors (updatemetadata property)": [[22, "qcportal.metadata_models.UpdateMetadata.n_errors", false]], "n_existing (insertmetadata property)": [[22, "qcportal.metadata_models.InsertMetadata.n_existing", false]], "n_inserted (insertmetadata property)": [[22, "qcportal.metadata_models.InsertMetadata.n_inserted", false]], "n_rejected (taskreturnmetadata property)": [[22, "qcportal.metadata_models.TaskReturnMetadata.n_rejected", false]], "n_updated (updatemetadata property)": [[22, "qcportal.metadata_models.UpdateMetadata.n_updated", false]], "name (basedataset attribute)": [[29, "qcportal.dataset_models.BaseDataset.name", false]], "name (internaljob attribute)": [[4, "qcportal.internal_jobs.models.InternalJob.name", false]], "name (internaljobqueryfilters attribute)": [[4, "qcportal.internal_jobs.models.InternalJobQueryFilters.name", false]], "native_files (baserecord property)": [[29, "qcportal.record_models.BaseRecord.native_files", false]], "native_files (gridoptimizationrecord property)": [[30, "qcportal.gridoptimization.GridoptimizationRecord.native_files", false]], "native_files (manybodyrecord property)": [[32, "qcportal.manybody.ManybodyRecord.native_files", false]], "native_files (nebrecord property)": [[33, "qcportal.neb.NEBRecord.native_files", false]], "native_files (optimizationrecord property)": [[34, "qcportal.optimization.OptimizationRecord.native_files", false]], "native_files (reactionrecord property)": [[35, "qcportal.reaction.ReactionRecord.native_files", false]], "native_files (singlepointrecord property)": [[36, "qcportal.singlepoint.SinglepointRecord.native_files", false]], "native_files (torsiondriverecord property)": [[37, "qcportal.torsiondrive.TorsiondriveRecord.native_files", false]], "native_files_ (baserecord attribute)": [[29, "qcportal.record_models.BaseRecord.native_files_", false]], "native_files_ (gridoptimizationrecord attribute)": [[30, "qcportal.gridoptimization.GridoptimizationRecord.native_files_", false]], "native_files_ (manybodyrecord attribute)": [[32, "qcportal.manybody.ManybodyRecord.native_files_", false]], "native_files_ (nebrecord attribute)": [[33, "qcportal.neb.NEBRecord.native_files_", false]], "native_files_ (optimizationrecord attribute)": [[34, "qcportal.optimization.OptimizationRecord.native_files_", false]], "native_files_ (reactionrecord attribute)": [[35, "qcportal.reaction.ReactionRecord.native_files_", false]], "native_files_ (singlepointrecord attribute)": [[36, "qcportal.singlepoint.SinglepointRecord.native_files_", false]], "native_files_ (torsiondriverecord attribute)": [[37, "qcportal.torsiondrive.TorsiondriveRecord.native_files_", false]], "neb_result_ (nebrecord attribute)": [[33, "qcportal.neb.NEBRecord.neb_result_", false]], "nebrecord (class in qcportal.neb)": [[33, "qcportal.neb.NEBRecord", false]], "nebspecification (class in qcportal.neb)": [[33, "qcportal.neb.NEBSpecification", false]], "normal (priorityenum attribute)": [[29, "qcportal.record_models.PriorityEnum.normal", false]], "numerator (priorityenum attribute)": [[29, "qcportal.record_models.PriorityEnum.numerator", false]], "offline (basedataset property)": [[29, "qcportal.dataset_models.BaseDataset.offline", false]], "offline (baserecord property)": [[29, "qcportal.record_models.BaseRecord.offline", false]], "offline (gridoptimizationrecord property)": [[30, "qcportal.gridoptimization.GridoptimizationRecord.offline", false]], "offline (manybodyrecord property)": [[32, "qcportal.manybody.ManybodyRecord.offline", false]], "offline (nebrecord property)": [[33, "qcportal.neb.NEBRecord.offline", false]], "offline (optimizationrecord property)": [[34, "qcportal.optimization.OptimizationRecord.offline", false]], "offline (reactionrecord property)": [[35, "qcportal.reaction.ReactionRecord.offline", false]], "offline (singlepointrecord property)": [[36, "qcportal.singlepoint.SinglepointRecord.offline", false]], "offline (torsiondriverecord property)": [[37, "qcportal.torsiondrive.TorsiondriveRecord.offline", false]], "optimization_specification (gridoptimizationspecification attribute)": [[30, "qcportal.gridoptimization.GridoptimizationSpecification.optimization_specification", false]], "optimization_specification (nebspecification attribute)": [[33, "qcportal.neb.NEBSpecification.optimization_specification", false]], "optimization_specification (reactionspecification attribute)": [[35, "qcportal.reaction.ReactionSpecification.optimization_specification", false]], "optimization_specification (torsiondrivespecification attribute)": [[37, "qcportal.torsiondrive.TorsiondriveSpecification.optimization_specification", false]], "optimizationrecord (class in qcportal.optimization)": [[34, "qcportal.optimization.OptimizationRecord", false]], "optimizations (gridoptimizationrecord property)": [[30, "qcportal.gridoptimization.GridoptimizationRecord.optimizations", false]], "optimizations (nebrecord property)": [[33, "qcportal.neb.NEBRecord.optimizations", false]], "optimizations (torsiondriverecord property)": [[37, "qcportal.torsiondrive.TorsiondriveRecord.optimizations", false]], "optimizations_ (gridoptimizationrecord attribute)": [[30, "qcportal.gridoptimization.GridoptimizationRecord.optimizations_", false]], "optimizations_ (nebrecord attribute)": [[33, "qcportal.neb.NEBRecord.optimizations_", false]], "optimizations_ (torsiondriverecord attribute)": [[37, "qcportal.torsiondrive.TorsiondriveRecord.optimizations_", false]], "optimizationspecification (class in qcportal.optimization)": [[34, "qcportal.optimization.OptimizationSpecification", false]], "owner_group (basedataset attribute)": [[29, "qcportal.dataset_models.BaseDataset.owner_group", false]], "owner_group (baserecord attribute)": [[29, "qcportal.record_models.BaseRecord.owner_group", false]], "owner_group (gridoptimizationrecord attribute)": [[30, "qcportal.gridoptimization.GridoptimizationRecord.owner_group", false]], "owner_group (manybodyrecord attribute)": [[32, "qcportal.manybody.ManybodyRecord.owner_group", false]], "owner_group (nebrecord attribute)": [[33, "qcportal.neb.NEBRecord.owner_group", false]], "owner_group (optimizationrecord attribute)": [[34, "qcportal.optimization.OptimizationRecord.owner_group", false]], "owner_group (reactionrecord attribute)": [[35, "qcportal.reaction.ReactionRecord.owner_group", false]], "owner_group (singlepointrecord attribute)": [[36, "qcportal.singlepoint.SinglepointRecord.owner_group", false]], "owner_group (torsiondriverecord attribute)": [[37, "qcportal.torsiondrive.TorsiondriveRecord.owner_group", false]], "owner_user (basedataset attribute)": [[29, "qcportal.dataset_models.BaseDataset.owner_user", false]], "owner_user (baserecord attribute)": [[29, "qcportal.record_models.BaseRecord.owner_user", false]], "owner_user (gridoptimizationrecord attribute)": [[30, "qcportal.gridoptimization.GridoptimizationRecord.owner_user", false]], "owner_user (manybodyrecord attribute)": [[32, "qcportal.manybody.ManybodyRecord.owner_user", false]], "owner_user (nebrecord attribute)": [[33, "qcportal.neb.NEBRecord.owner_user", false]], "owner_user (optimizationrecord attribute)": [[34, "qcportal.optimization.OptimizationRecord.owner_user", false]], "owner_user (reactionrecord attribute)": [[35, "qcportal.reaction.ReactionRecord.owner_user", false]], "owner_user (singlepointrecord attribute)": [[36, "qcportal.singlepoint.SinglepointRecord.owner_user", false]], "owner_user (torsiondriverecord attribute)": [[37, "qcportal.torsiondrive.TorsiondriveRecord.owner_user", false]], "parse_dates() (internaljobqueryfilters class method)": [[4, "qcportal.internal_jobs.models.InternalJobQueryFilters.parse_dates", false]], "partition (slurmexecutorconfig attribute)": [[3, "qcfractalcompute.config.SlurmExecutorConfig.partition", false]], "partition() (internaljobstatusenum method)": [[4, "qcportal.internal_jobs.models.InternalJobStatusEnum.partition", false]], "partition() (recordstatusenum method)": [[29, "qcportal.record_models.RecordStatusEnum.partition", false]], "ping() (portalclient method)": [[24, "qcportal.client.PortalClient.ping", false]], "portalclient (class in qcportal.client)": [[24, "qcportal.client.PortalClient", false]], "preoptimization (gridoptimizationrecord property)": 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attribute)": [[12, "qcportal.record_models.RecordService.id", false]], "id (recordtask attribute)": [[12, "qcportal.record_models.RecordTask.id", false]], "id (singlepointrecord attribute)": [[36, "qcportal.singlepoint.SinglepointRecord.id", false]], "id (torsiondriverecord attribute)": [[37, "qcportal.torsiondrive.TorsiondriveRecord.id", false]], "imag (priorityenum attribute)": [[29, "qcportal.record_models.PriorityEnum.imag", false]], "include (internaljobqueryfilters attribute)": [[4, "qcportal.internal_jobs.models.InternalJobQueryFilters.include", false]], "index() (internaljobstatusenum method)": [[4, "qcportal.internal_jobs.models.InternalJobStatusEnum.index", false]], "index() (recordstatusenum method)": [[29, "qcportal.record_models.RecordStatusEnum.index", false]], "initial_chain (nebrecord property)": [[33, "qcportal.neb.NEBRecord.initial_chain", false]], "initial_chain_ (nebrecord attribute)": [[33, "qcportal.neb.NEBRecord.initial_chain_", false]], 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"qcportal.metadata_models.TaskReturnMetadata.n_accepted", false]], "n_children_deleted (deletemetadata attribute)": [[22, "qcportal.metadata_models.DeleteMetadata.n_children_deleted", false]], "n_children_updated (updatemetadata attribute)": [[22, "qcportal.metadata_models.UpdateMetadata.n_children_updated", false]], "n_deleted (deletemetadata property)": [[22, "qcportal.metadata_models.DeleteMetadata.n_deleted", false]], "n_errors (deletemetadata property)": [[22, "qcportal.metadata_models.DeleteMetadata.n_errors", false]], "n_errors (insertmetadata property)": [[22, "qcportal.metadata_models.InsertMetadata.n_errors", false]], "n_errors (updatemetadata property)": [[22, "qcportal.metadata_models.UpdateMetadata.n_errors", false]], "n_existing (insertmetadata property)": [[22, "qcportal.metadata_models.InsertMetadata.n_existing", false]], "n_inserted (insertmetadata property)": [[22, "qcportal.metadata_models.InsertMetadata.n_inserted", false]], "n_rejected (taskreturnmetadata property)": [[22, "qcportal.metadata_models.TaskReturnMetadata.n_rejected", false]], "n_updated (updatemetadata property)": [[22, "qcportal.metadata_models.UpdateMetadata.n_updated", false]], "name (basedataset attribute)": [[29, "qcportal.dataset_models.BaseDataset.name", false]], "name (internaljob attribute)": [[4, "qcportal.internal_jobs.models.InternalJob.name", false]], "name (internaljobqueryfilters attribute)": [[4, "qcportal.internal_jobs.models.InternalJobQueryFilters.name", false]], "native_files (baserecord property)": [[29, "qcportal.record_models.BaseRecord.native_files", false]], "native_files (gridoptimizationrecord property)": [[30, "qcportal.gridoptimization.GridoptimizationRecord.native_files", false]], "native_files (manybodyrecord property)": [[32, "qcportal.manybody.ManybodyRecord.native_files", false]], "native_files (nebrecord property)": [[33, "qcportal.neb.NEBRecord.native_files", false]], "native_files (optimizationrecord property)": [[34, "qcportal.optimization.OptimizationRecord.native_files", false]], "native_files (reactionrecord property)": [[35, "qcportal.reaction.ReactionRecord.native_files", false]], "native_files (singlepointrecord property)": [[36, "qcportal.singlepoint.SinglepointRecord.native_files", false]], "native_files (torsiondriverecord property)": [[37, "qcportal.torsiondrive.TorsiondriveRecord.native_files", false]], "native_files_ (baserecord attribute)": [[29, "qcportal.record_models.BaseRecord.native_files_", false]], "native_files_ (gridoptimizationrecord attribute)": [[30, "qcportal.gridoptimization.GridoptimizationRecord.native_files_", false]], "native_files_ (manybodyrecord attribute)": [[32, "qcportal.manybody.ManybodyRecord.native_files_", false]], "native_files_ (nebrecord attribute)": [[33, "qcportal.neb.NEBRecord.native_files_", false]], "native_files_ (optimizationrecord attribute)": [[34, "qcportal.optimization.OptimizationRecord.native_files_", false]], "native_files_ (reactionrecord attribute)": [[35, "qcportal.reaction.ReactionRecord.native_files_", false]], "native_files_ (singlepointrecord attribute)": [[36, "qcportal.singlepoint.SinglepointRecord.native_files_", false]], "native_files_ (torsiondriverecord attribute)": [[37, "qcportal.torsiondrive.TorsiondriveRecord.native_files_", false]], "neb_result_ (nebrecord attribute)": [[33, "qcportal.neb.NEBRecord.neb_result_", false]], "nebrecord (class in qcportal.neb)": [[33, "qcportal.neb.NEBRecord", false]], "nebspecification (class in qcportal.neb)": [[33, "qcportal.neb.NEBSpecification", false]], "normal (priorityenum attribute)": [[29, "qcportal.record_models.PriorityEnum.normal", false]], "numerator (priorityenum attribute)": [[29, "qcportal.record_models.PriorityEnum.numerator", false]], "offline (basedataset property)": [[29, "qcportal.dataset_models.BaseDataset.offline", false]], "offline (baserecord property)": [[29, "qcportal.record_models.BaseRecord.offline", false]], "offline (gridoptimizationrecord 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"optimization_specification (reactionspecification attribute)": [[35, "qcportal.reaction.ReactionSpecification.optimization_specification", false]], "optimization_specification (torsiondrivespecification attribute)": [[37, "qcportal.torsiondrive.TorsiondriveSpecification.optimization_specification", false]], "optimizationrecord (class in qcportal.optimization)": [[34, "qcportal.optimization.OptimizationRecord", false]], "optimizations (gridoptimizationrecord property)": [[30, "qcportal.gridoptimization.GridoptimizationRecord.optimizations", false]], "optimizations (nebrecord property)": [[33, "qcportal.neb.NEBRecord.optimizations", false]], "optimizations (torsiondriverecord property)": [[37, "qcportal.torsiondrive.TorsiondriveRecord.optimizations", false]], "optimizations_ (gridoptimizationrecord attribute)": [[30, "qcportal.gridoptimization.GridoptimizationRecord.optimizations_", false]], "optimizations_ (nebrecord attribute)": [[33, "qcportal.neb.NEBRecord.optimizations_", false]], "optimizations_ (torsiondriverecord attribute)": [[37, "qcportal.torsiondrive.TorsiondriveRecord.optimizations_", false]], "optimizationspecification (class in qcportal.optimization)": [[34, "qcportal.optimization.OptimizationSpecification", false]], "owner_group (basedataset attribute)": [[29, "qcportal.dataset_models.BaseDataset.owner_group", false]], "owner_group (baserecord attribute)": [[29, "qcportal.record_models.BaseRecord.owner_group", false]], "owner_group (gridoptimizationrecord attribute)": [[30, "qcportal.gridoptimization.GridoptimizationRecord.owner_group", false]], "owner_group (manybodyrecord attribute)": [[32, "qcportal.manybody.ManybodyRecord.owner_group", false]], "owner_group (nebrecord attribute)": [[33, "qcportal.neb.NEBRecord.owner_group", false]], "owner_group (optimizationrecord attribute)": [[34, "qcportal.optimization.OptimizationRecord.owner_group", false]], "owner_group (reactionrecord attribute)": [[35, "qcportal.reaction.ReactionRecord.owner_group", false]], "owner_group (singlepointrecord attribute)": [[36, "qcportal.singlepoint.SinglepointRecord.owner_group", false]], "owner_group (torsiondriverecord attribute)": [[37, "qcportal.torsiondrive.TorsiondriveRecord.owner_group", false]], "owner_user (basedataset attribute)": [[29, "qcportal.dataset_models.BaseDataset.owner_user", false]], "owner_user (baserecord attribute)": [[29, "qcportal.record_models.BaseRecord.owner_user", false]], "owner_user (gridoptimizationrecord attribute)": [[30, "qcportal.gridoptimization.GridoptimizationRecord.owner_user", false]], "owner_user (manybodyrecord attribute)": [[32, "qcportal.manybody.ManybodyRecord.owner_user", false]], "owner_user (nebrecord attribute)": [[33, "qcportal.neb.NEBRecord.owner_user", false]], "owner_user (optimizationrecord attribute)": [[34, "qcportal.optimization.OptimizationRecord.owner_user", false]], "owner_user (reactionrecord attribute)": [[35, "qcportal.reaction.ReactionRecord.owner_user", false]], "owner_user (singlepointrecord attribute)": [[36, "qcportal.singlepoint.SinglepointRecord.owner_user", false]], "owner_user (torsiondriverecord attribute)": [[37, "qcportal.torsiondrive.TorsiondriveRecord.owner_user", false]], "parse_dates() (internaljobqueryfilters class method)": [[4, "qcportal.internal_jobs.models.InternalJobQueryFilters.parse_dates", false]], "partition (slurmexecutorconfig attribute)": [[3, "qcfractalcompute.config.SlurmExecutorConfig.partition", false]], "partition() (internaljobstatusenum method)": [[4, "qcportal.internal_jobs.models.InternalJobStatusEnum.partition", false]], "partition() (recordstatusenum method)": [[29, "qcportal.record_models.RecordStatusEnum.partition", false]], "ping() (portalclient method)": [[24, "qcportal.client.PortalClient.ping", false]], "portalclient (class in qcportal.client)": [[24, "qcportal.client.PortalClient", false]], "preoptimization (gridoptimizationrecord property)": [[30, "qcportal.gridoptimization.GridoptimizationRecord.preoptimization", false]], "print_datasets_table() (portalclient method)": [[24, "qcportal.client.PortalClient.print_datasets_table", false]], "print_status() (basedataset method)": [[29, "qcportal.dataset_models.BaseDataset.print_status", false]], "priority (recordservice attribute)": [[12, "qcportal.record_models.RecordService.priority", false]], "priority (recordtask attribute)": [[12, "qcportal.record_models.RecordTask.priority", false]], "priorityenum (class in qcportal.record_models)": [[29, "qcportal.record_models.PriorityEnum", false]], "program (gridoptimizationspecification attribute)": [[30, "qcportal.gridoptimization.GridoptimizationSpecification.program", false]], "program (manybodyspecification attribute)": [[32, "qcportal.manybody.ManybodySpecification.program", false]], "program (nebspecification attribute)": [[33, "qcportal.neb.NEBSpecification.program", false]], "program (optimizationspecification attribute)": [[34, 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"module-qcportal.internal_jobs.models", false]], "qcspecification (class in qcportal.singlepoint)": [[36, "qcportal.singlepoint.QCSpecification", false]], "query_access_log() (portalclient method)": [[24, "qcportal.client.PortalClient.query_access_log", false]], "query_access_summary() (portalclient method)": [[24, "qcportal.client.PortalClient.query_access_summary", false]], "query_dataset_records() (portalclient method)": [[24, "qcportal.client.PortalClient.query_dataset_records", false]], "query_error_log() (portalclient method)": [[24, "qcportal.client.PortalClient.query_error_log", false]], "query_gridoptimizations() (portalclient method)": [[24, "qcportal.client.PortalClient.query_gridoptimizations", false]], "query_internal_jobs() (portalclient method)": [[24, "qcportal.client.PortalClient.query_internal_jobs", false]], "query_managers() (portalclient method)": [[24, "qcportal.client.PortalClient.query_managers", false]], "query_manybodys() (portalclient method)": [[24, "qcportal.client.PortalClient.query_manybodys", false]], "query_molecules() (portalclient method)": [[24, "qcportal.client.PortalClient.query_molecules", false]], "query_nebs() (portalclient method)": [[24, "qcportal.client.PortalClient.query_nebs", false]], "query_optimizations() (portalclient method)": [[24, "qcportal.client.PortalClient.query_optimizations", false]], "query_reactions() (portalclient method)": [[24, "qcportal.client.PortalClient.query_reactions", false]], "query_records() (portalclient method)": [[24, "qcportal.client.PortalClient.query_records", false]], "query_singlepoints() (portalclient method)": [[24, "qcportal.client.PortalClient.query_singlepoints", false]], "query_torsiondrives() (portalclient method)": [[24, "qcportal.client.PortalClient.query_torsiondrives", false]], "queue (lsfexecutorconfig attribute)": [[3, "qcfractalcompute.config.LSFExecutorConfig.queue", false]], "queue (torqueexecutorconfig attribute)": [[3, 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--- a/user_guide/connecting_qcportal.html +++ b/user_guide/connecting_qcportal.html @@ -8,7 +8,7 @@ - Connecting to a server — QCArchive 0.56.post5+g1eaee9fa documentation + Connecting to a server — QCArchive 0.56.post7+g548f72f7 documentation @@ -40,7 +40,7 @@ - + diff --git a/user_guide/datasets.html b/user_guide/datasets.html index 5d890d95d..c1b28a75d 100644 --- a/user_guide/datasets.html +++ b/user_guide/datasets.html @@ -8,7 +8,7 @@ - Using datasets — QCArchive 0.56.post5+g1eaee9fa documentation + Using datasets — QCArchive 0.56.post7+g548f72f7 documentation @@ -40,7 +40,7 @@ - + diff --git a/user_guide/index.html b/user_guide/index.html index 82b908ea7..6e9641982 100644 --- a/user_guide/index.html +++ b/user_guide/index.html @@ -8,7 +8,7 @@ - QCArchive User Guide — QCArchive 0.56.post5+g1eaee9fa documentation + QCArchive User Guide — QCArchive 0.56.post7+g548f72f7 documentation @@ -40,7 +40,7 @@ - + diff --git a/user_guide/metadata.html b/user_guide/metadata.html index 25394b035..0ec206a7a 100644 --- a/user_guide/metadata.html +++ b/user_guide/metadata.html @@ -8,7 +8,7 @@ - Interpreting metadata — QCArchive 0.56.post5+g1eaee9fa documentation + Interpreting metadata — QCArchive 0.56.post7+g548f72f7 documentation @@ -40,7 +40,7 @@ - + diff --git a/user_guide/molecule.html b/user_guide/molecule.html index ddd4effbf..5353c3df9 100644 --- a/user_guide/molecule.html +++ b/user_guide/molecule.html @@ -8,7 +8,7 @@ - Molecules — QCArchive 0.56.post5+g1eaee9fa documentation + Molecules — QCArchive 0.56.post7+g548f72f7 documentation @@ -40,7 +40,7 @@ - + diff --git a/user_guide/qcportal_reference.html b/user_guide/qcportal_reference.html index 05248d383..dc664cd8c 100644 --- a/user_guide/qcportal_reference.html +++ b/user_guide/qcportal_reference.html @@ -8,7 +8,7 @@ - QCPortal API Reference — QCArchive 0.56.post5+g1eaee9fa documentation + QCPortal API Reference — QCArchive 0.56.post7+g548f72f7 documentation @@ -40,7 +40,7 @@ - + diff --git a/user_guide/query_iterators.html b/user_guide/query_iterators.html index ffe5c7f4c..345fce810 100644 --- a/user_guide/query_iterators.html +++ b/user_guide/query_iterators.html @@ -8,7 +8,7 @@ - Query Iterators — QCArchive 0.56.post5+g1eaee9fa documentation + Query Iterators — QCArchive 0.56.post7+g548f72f7 documentation @@ -40,7 +40,7 @@ - + diff --git a/user_guide/record_management.html b/user_guide/record_management.html index 98c045168..e8a4f7137 100644 --- a/user_guide/record_management.html +++ b/user_guide/record_management.html @@ -8,7 +8,7 @@ - Managing Records — QCArchive 0.56.post5+g1eaee9fa documentation + Managing Records — QCArchive 0.56.post7+g548f72f7 documentation @@ -40,7 +40,7 @@ - + diff --git a/user_guide/record_retrieval.html b/user_guide/record_retrieval.html index 9d6518243..60033b654 100644 --- a/user_guide/record_retrieval.html +++ b/user_guide/record_retrieval.html @@ -8,7 +8,7 @@ - Retrieving records — QCArchive 0.56.post5+g1eaee9fa documentation + Retrieving records — QCArchive 0.56.post7+g548f72f7 documentation @@ -40,7 +40,7 @@ - + diff --git a/user_guide/record_submission.html b/user_guide/record_submission.html index 8f3f7468e..f2505ad3b 100644 --- a/user_guide/record_submission.html +++ b/user_guide/record_submission.html @@ -8,7 +8,7 @@ - Submitting computations — QCArchive 0.56.post5+g1eaee9fa documentation + Submitting computations — QCArchive 0.56.post7+g548f72f7 documentation @@ -40,7 +40,7 @@ - + diff --git a/user_guide/records/base.html b/user_guide/records/base.html index 1797b8f98..dff225075 100644 --- a/user_guide/records/base.html +++ b/user_guide/records/base.html @@ -8,7 +8,7 @@ - Base Record — QCArchive 0.56.post5+g1eaee9fa documentation + Base Record — QCArchive 0.56.post7+g548f72f7 documentation @@ -40,7 +40,7 @@ - + diff --git a/user_guide/records/gridoptimization.html b/user_guide/records/gridoptimization.html index b69ac3be5..1f4528eec 100644 --- a/user_guide/records/gridoptimization.html +++ b/user_guide/records/gridoptimization.html @@ -8,7 +8,7 @@ - Gridoptimization calculations — QCArchive 0.56.post5+g1eaee9fa documentation + Gridoptimization calculations — QCArchive 0.56.post7+g548f72f7 documentation @@ -40,7 +40,7 @@ - + diff --git a/user_guide/records/index.html b/user_guide/records/index.html index d23d183b2..1d9bffa88 100644 --- a/user_guide/records/index.html +++ b/user_guide/records/index.html @@ -8,7 +8,7 @@ - Computation Types — QCArchive 0.56.post5+g1eaee9fa documentation + Computation Types — QCArchive 0.56.post7+g548f72f7 documentation @@ -40,7 +40,7 @@ - + diff --git a/user_guide/records/manybody.html b/user_guide/records/manybody.html index 0c4ed111c..64d56b46a 100644 --- a/user_guide/records/manybody.html +++ b/user_guide/records/manybody.html @@ -8,7 +8,7 @@ - Manybody calculations — QCArchive 0.56.post5+g1eaee9fa documentation + Manybody calculations — QCArchive 0.56.post7+g548f72f7 documentation @@ -40,7 +40,7 @@ - + diff --git a/user_guide/records/neb.html b/user_guide/records/neb.html index b6877aab0..4f439dd0c 100644 --- a/user_guide/records/neb.html +++ b/user_guide/records/neb.html @@ -8,7 +8,7 @@ - NEB calculations — QCArchive 0.56.post5+g1eaee9fa documentation + NEB calculations — QCArchive 0.56.post7+g548f72f7 documentation @@ -40,7 +40,7 @@ - + diff --git a/user_guide/records/optimization.html b/user_guide/records/optimization.html index 13281b178..856aab4ed 100644 --- a/user_guide/records/optimization.html +++ b/user_guide/records/optimization.html @@ -8,7 +8,7 @@ - Optimization calculations — QCArchive 0.56.post5+g1eaee9fa documentation + Optimization calculations — QCArchive 0.56.post7+g548f72f7 documentation @@ -40,7 +40,7 @@ - + diff --git a/user_guide/records/reaction.html b/user_guide/records/reaction.html index e4e2307bf..4e52794bd 100644 --- a/user_guide/records/reaction.html +++ b/user_guide/records/reaction.html @@ -8,7 +8,7 @@ - Reaction calculations — QCArchive 0.56.post5+g1eaee9fa documentation + Reaction calculations — QCArchive 0.56.post7+g548f72f7 documentation @@ -40,7 +40,7 @@ - + diff --git a/user_guide/records/singlepoint.html b/user_guide/records/singlepoint.html index aed6d9191..618ac6396 100644 --- a/user_guide/records/singlepoint.html +++ b/user_guide/records/singlepoint.html @@ -8,7 +8,7 @@ - Singlepoint calculations — QCArchive 0.56.post5+g1eaee9fa documentation + Singlepoint calculations — QCArchive 0.56.post7+g548f72f7 documentation @@ -40,7 +40,7 @@ - + diff --git a/user_guide/records/torsiondrive.html b/user_guide/records/torsiondrive.html index fb3e05f71..12ee3fe52 100644 --- a/user_guide/records/torsiondrive.html +++ b/user_guide/records/torsiondrive.html @@ -8,7 +8,7 @@ - Torsiondrive calculations — QCArchive 0.56.post5+g1eaee9fa documentation + Torsiondrive calculations — QCArchive 0.56.post7+g548f72f7 documentation @@ -40,7 +40,7 @@ - + diff --git a/web_api/index.html b/web_api/index.html index f3f1f5518..1f7a04a46 100644 --- 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