From e1f3e5550a0d258a9f032a7265fa69930ad75644 Mon Sep 17 00:00:00 2001 From: bennybp Date: Wed, 29 Nov 2023 18:19:19 +0000 Subject: [PATCH] =?UTF-8?q?Deploying=20to=20gh-pages=20from=20@=20MolSSI/Q?= =?UTF-8?q?CFractal@3bc8ee9b151e77544f28856a798f0a81a990711e=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 7520 -> 7519 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 | 10 ++++------ quickstart/record_retrieval.html | 14 +++++--------- 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, 130 insertions(+), 138 deletions(-) diff --git a/.buildinfo b/.buildinfo index acbf69e2a..d4051c7d6 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: 315d70bb478126f7c9f847724a6b8da9 +config: 374a76b96b5bed800aaaf7cf1b43c396 tags: 645f666f9bcd5a90fca523b33c5a78b7 diff --git a/_modules/index.html b/_modules/index.html index 7db67496f..e8d7b12d7 100644 --- a/_modules/index.html +++ b/_modules/index.html @@ -7,7 +7,7 @@ - Overview: module code — QCArchive 0.51.post37+g1ca10b91 documentation + Overview: module code — QCArchive 0.52.post2+g3bc8ee9b documentation @@ -39,7 +39,7 @@ - + diff --git a/_modules/qcfractal/snowflake.html b/_modules/qcfractal/snowflake.html index 2afed0794..f92ff93ff 100644 --- a/_modules/qcfractal/snowflake.html +++ b/_modules/qcfractal/snowflake.html @@ -7,7 +7,7 @@ - qcfractal.snowflake — QCArchive 0.51.post37+g1ca10b91 documentation + qcfractal.snowflake — QCArchive 0.52.post2+g3bc8ee9b documentation @@ -39,7 +39,7 @@ - + diff --git a/_modules/qcfractalcompute/config.html b/_modules/qcfractalcompute/config.html index f25519af0..326c6eab2 100644 --- a/_modules/qcfractalcompute/config.html +++ b/_modules/qcfractalcompute/config.html @@ -7,7 +7,7 @@ - qcfractalcompute.config — QCArchive 0.51.post37+g1ca10b91 documentation + qcfractalcompute.config — QCArchive 0.52.post2+g3bc8ee9b documentation @@ -39,7 +39,7 @@ - + diff --git a/_modules/qcportal/client.html b/_modules/qcportal/client.html index 761937374..5530e7a0f 100644 --- a/_modules/qcportal/client.html +++ b/_modules/qcportal/client.html @@ -7,7 +7,7 @@ - qcportal.client — QCArchive 0.51.post37+g1ca10b91 documentation + qcportal.client — QCArchive 0.52.post2+g3bc8ee9b documentation @@ -39,7 +39,7 @@ - + diff --git a/_modules/qcportal/dataset_models.html b/_modules/qcportal/dataset_models.html index 08d5d4a9f..bdccdbbd7 100644 --- a/_modules/qcportal/dataset_models.html +++ b/_modules/qcportal/dataset_models.html @@ -7,7 +7,7 @@ - qcportal.dataset_models — QCArchive 0.51.post37+g1ca10b91 documentation + qcportal.dataset_models — QCArchive 0.52.post2+g3bc8ee9b documentation @@ -39,7 +39,7 @@ - + diff --git a/_modules/qcportal/gridoptimization/record_models.html b/_modules/qcportal/gridoptimization/record_models.html index 3773c5936..e077c7350 100644 --- a/_modules/qcportal/gridoptimization/record_models.html +++ b/_modules/qcportal/gridoptimization/record_models.html @@ -7,7 +7,7 @@ - qcportal.gridoptimization.record_models — QCArchive 0.51.post37+g1ca10b91 documentation + qcportal.gridoptimization.record_models — QCArchive 0.52.post2+g3bc8ee9b documentation @@ -39,7 +39,7 @@ - + diff --git a/_modules/qcportal/internal_jobs/models.html b/_modules/qcportal/internal_jobs/models.html index 6e6696f53..96fa7df06 100644 --- a/_modules/qcportal/internal_jobs/models.html +++ b/_modules/qcportal/internal_jobs/models.html @@ -7,7 +7,7 @@ - qcportal.internal_jobs.models — QCArchive 0.51.post37+g1ca10b91 documentation + qcportal.internal_jobs.models — QCArchive 0.52.post2+g3bc8ee9b documentation @@ -39,7 +39,7 @@ - + diff --git a/_modules/qcportal/manybody/record_models.html b/_modules/qcportal/manybody/record_models.html index 0157ea53a..e66f3a1ac 100644 --- a/_modules/qcportal/manybody/record_models.html +++ b/_modules/qcportal/manybody/record_models.html @@ -7,7 +7,7 @@ - qcportal.manybody.record_models — QCArchive 0.51.post37+g1ca10b91 documentation + qcportal.manybody.record_models — QCArchive 0.52.post2+g3bc8ee9b documentation @@ -39,7 +39,7 @@ - + diff --git a/_modules/qcportal/metadata_models.html b/_modules/qcportal/metadata_models.html index 53909e68b..72a495196 100644 --- a/_modules/qcportal/metadata_models.html +++ b/_modules/qcportal/metadata_models.html @@ -7,7 +7,7 @@ - qcportal.metadata_models — QCArchive 0.51.post37+g1ca10b91 documentation + qcportal.metadata_models — QCArchive 0.52.post2+g3bc8ee9b documentation @@ -39,7 +39,7 @@ - + diff --git a/_modules/qcportal/molecules/models.html b/_modules/qcportal/molecules/models.html index dfc3eb7b9..6232f3202 100644 --- a/_modules/qcportal/molecules/models.html +++ b/_modules/qcportal/molecules/models.html @@ -7,7 +7,7 @@ - qcportal.molecules.models — QCArchive 0.51.post37+g1ca10b91 documentation + qcportal.molecules.models — QCArchive 0.52.post2+g3bc8ee9b documentation @@ -39,7 +39,7 @@ - + diff --git a/_modules/qcportal/neb/record_models.html b/_modules/qcportal/neb/record_models.html index 461e8772c..05ee91769 100644 --- a/_modules/qcportal/neb/record_models.html +++ b/_modules/qcportal/neb/record_models.html @@ -7,7 +7,7 @@ - qcportal.neb.record_models — QCArchive 0.51.post37+g1ca10b91 documentation + qcportal.neb.record_models — QCArchive 0.52.post2+g3bc8ee9b documentation @@ -39,7 +39,7 @@ - + diff --git a/_modules/qcportal/optimization/record_models.html b/_modules/qcportal/optimization/record_models.html index 55a46a9b9..4fe60ecfc 100644 --- a/_modules/qcportal/optimization/record_models.html +++ b/_modules/qcportal/optimization/record_models.html @@ -7,7 +7,7 @@ - qcportal.optimization.record_models — QCArchive 0.51.post37+g1ca10b91 documentation + qcportal.optimization.record_models — QCArchive 0.52.post2+g3bc8ee9b documentation @@ -39,7 +39,7 @@ - + diff --git a/_modules/qcportal/reaction/record_models.html b/_modules/qcportal/reaction/record_models.html index a2ec76f24..c8d6f637c 100644 --- a/_modules/qcportal/reaction/record_models.html +++ b/_modules/qcportal/reaction/record_models.html @@ -7,7 +7,7 @@ - qcportal.reaction.record_models — QCArchive 0.51.post37+g1ca10b91 documentation + qcportal.reaction.record_models — QCArchive 0.52.post2+g3bc8ee9b documentation @@ -39,7 +39,7 @@ - + diff --git a/_modules/qcportal/record_models.html b/_modules/qcportal/record_models.html index 3d0b8b804..96a8ea749 100644 --- a/_modules/qcportal/record_models.html +++ b/_modules/qcportal/record_models.html @@ -7,7 +7,7 @@ - qcportal.record_models — QCArchive 0.51.post37+g1ca10b91 documentation + qcportal.record_models — QCArchive 0.52.post2+g3bc8ee9b documentation @@ -39,7 +39,7 @@ - + diff --git a/_modules/qcportal/singlepoint/record_models.html b/_modules/qcportal/singlepoint/record_models.html index bc2c25e22..327d8d9f7 100644 --- a/_modules/qcportal/singlepoint/record_models.html +++ b/_modules/qcportal/singlepoint/record_models.html @@ -7,7 +7,7 @@ - qcportal.singlepoint.record_models — QCArchive 0.51.post37+g1ca10b91 documentation + qcportal.singlepoint.record_models — QCArchive 0.52.post2+g3bc8ee9b documentation @@ -39,7 +39,7 @@ - + diff --git a/_modules/qcportal/torsiondrive/record_models.html b/_modules/qcportal/torsiondrive/record_models.html index 730fc9dd1..79bc59916 100644 --- a/_modules/qcportal/torsiondrive/record_models.html +++ b/_modules/qcportal/torsiondrive/record_models.html @@ -7,7 +7,7 @@ - qcportal.torsiondrive.record_models — QCArchive 0.51.post37+g1ca10b91 documentation + qcportal.torsiondrive.record_models — QCArchive 0.52.post2+g3bc8ee9b documentation @@ -39,7 +39,7 @@ - + diff --git a/_static/documentation_options.js b/_static/documentation_options.js index e24c689ec..2eceea0de 100644 --- a/_static/documentation_options.js +++ b/_static/documentation_options.js @@ -1,5 +1,5 @@ const DOCUMENTATION_OPTIONS = { - VERSION: '0.51.post37+g1ca10b91', + VERSION: '0.52.post2+g3bc8ee9b', LANGUAGE: 'en', COLLAPSE_INDEX: false, BUILDER: 'html', diff --git a/admin_guide/cli_admin.html b/admin_guide/cli_admin.html index 678ec0e09..5f7251d09 100644 --- a/admin_guide/cli_admin.html +++ b/admin_guide/cli_admin.html @@ -8,7 +8,7 @@ - Administration & maintenance — QCArchive 0.51.post37+g1ca10b91 documentation + Administration & maintenance — QCArchive 0.52.post2+g3bc8ee9b documentation @@ -40,7 +40,7 @@ - + diff --git a/admin_guide/configuration.html b/admin_guide/configuration.html index 4c494e1d5..bbf21c291 100644 --- a/admin_guide/configuration.html +++ b/admin_guide/configuration.html @@ -8,7 +8,7 @@ - Server Configuration — QCArchive 0.51.post37+g1ca10b91 documentation + Server Configuration — QCArchive 0.52.post2+g3bc8ee9b documentation @@ -40,7 +40,7 @@ - + diff --git a/admin_guide/index.html b/admin_guide/index.html index f5b808c22..adf0daf93 100644 --- a/admin_guide/index.html +++ b/admin_guide/index.html @@ -8,7 +8,7 @@ - QCFractal Server User Guide — QCArchive 0.51.post37+g1ca10b91 documentation + QCFractal Server User Guide — QCArchive 0.52.post2+g3bc8ee9b documentation @@ -40,7 +40,7 @@ - + diff --git a/admin_guide/managers/index.html b/admin_guide/managers/index.html index 65c1cfa9f..755b1f9f0 100644 --- a/admin_guide/managers/index.html +++ b/admin_guide/managers/index.html @@ -8,7 +8,7 @@ - QCFractalCompute - Compute Managers and Workers — QCArchive 0.51.post37+g1ca10b91 documentation + QCFractalCompute - Compute Managers and Workers — QCArchive 0.52.post2+g3bc8ee9b documentation @@ -40,7 +40,7 @@ - + diff --git a/admin_guide/monitoring.html b/admin_guide/monitoring.html index 30f214f1c..f102effca 100644 --- a/admin_guide/monitoring.html +++ b/admin_guide/monitoring.html @@ -8,7 +8,7 @@ - Server administration via client and API — QCArchive 0.51.post37+g1ca10b91 documentation + Server administration via client and API — QCArchive 0.52.post2+g3bc8ee9b documentation @@ -40,7 +40,7 @@ - + @@ -1199,7 +1199,7 @@

Server administration via client and API
-validator parse_dates  »  last_updated_after, added_after, added_before, scheduled_after, scheduled_before, last_updated_before[source]#
+validator parse_dates  »  added_after, scheduled_before, last_updated_before, added_before, scheduled_after, last_updated_after[source]#
diff --git a/admin_guide/setup.html b/admin_guide/setup.html index 7e5af4fda..7f201a6a4 100644 --- a/admin_guide/setup.html +++ b/admin_guide/setup.html @@ -8,7 +8,7 @@ - QCFractal Installation and Setup — QCArchive 0.51.post37+g1ca10b91 documentation + QCFractal Installation and Setup — QCArchive 0.52.post2+g3bc8ee9b documentation @@ -40,7 +40,7 @@ - + diff --git a/developer_guide/index.html b/developer_guide/index.html index ca33b3fdd..3ce8694ec 100644 --- a/developer_guide/index.html +++ b/developer_guide/index.html @@ -8,7 +8,7 @@ - Developer Guide — QCArchive 0.51.post37+g1ca10b91 documentation + Developer Guide — QCArchive 0.52.post2+g3bc8ee9b documentation @@ -40,7 +40,7 @@ - + diff --git a/genindex.html b/genindex.html index 0e5fdae30..bf9e2f1ec 100644 --- a/genindex.html +++ b/genindex.html @@ -7,7 +7,7 @@ - Index — QCArchive 0.51.post37+g1ca10b91 documentation + Index — QCArchive 0.52.post2+g3bc8ee9b documentation @@ -39,7 +39,7 @@ - + diff --git a/index.html b/index.html index cf090344c..efe42dfcc 100644 --- a/index.html +++ b/index.html @@ -8,7 +8,7 @@ - The MolSSI QCArchive Project — QCArchive 0.51.post37+g1ca10b91 documentation + The MolSSI QCArchive Project — QCArchive 0.52.post2+g3bc8ee9b documentation @@ -40,7 +40,7 @@ - + diff --git a/objects.inv b/objects.inv index 976704b4ac4152c6e03025372e61c9e91f80d0fa..e088ef8924863f8647e0574426dbc6953acc1960 100644 GIT binary patch delta 28 jcmaE0b>C`&gP@UKL4I+Gk#@RqQnE#As%6r~AU;_DnuH0$ delta 29 kcmca_^}uR^gOH(KL4I+GvAK4-VRE9OL6W86#y~z<0H7oZh5!Hn diff --git a/overview/glossary.html b/overview/glossary.html index 9d3734c8e..bbdbb00ab 100644 --- a/overview/glossary.html +++ b/overview/glossary.html @@ -8,7 +8,7 @@ - Glossary of Common Concepts — QCArchive 0.51.post37+g1ca10b91 documentation + Glossary of Common Concepts — QCArchive 0.52.post2+g3bc8ee9b documentation @@ -40,7 +40,7 @@ - + diff --git a/overview/index.html b/overview/index.html index 1ac08115d..8814338ab 100644 --- a/overview/index.html +++ b/overview/index.html @@ -8,7 +8,7 @@ - QCArchive Overview — QCArchive 0.51.post37+g1ca10b91 documentation + QCArchive Overview — QCArchive 0.52.post2+g3bc8ee9b documentation @@ -40,7 +40,7 @@ - + diff --git a/overview/internal_jobs.html b/overview/internal_jobs.html index e25c3b1e3..201c2620a 100644 --- a/overview/internal_jobs.html +++ b/overview/internal_jobs.html @@ -8,7 +8,7 @@ - Internal Jobs — QCArchive 0.51.post37+g1ca10b91 documentation + Internal Jobs — QCArchive 0.52.post2+g3bc8ee9b documentation @@ -40,7 +40,7 @@ - + diff --git a/overview/snowflake.html b/overview/snowflake.html index 48bd65a93..8a64c6ab9 100644 --- a/overview/snowflake.html +++ b/overview/snowflake.html @@ -8,7 +8,7 @@ - QCFractal Snowflake — QCArchive 0.51.post37+g1ca10b91 documentation + QCFractal Snowflake — QCArchive 0.52.post2+g3bc8ee9b documentation @@ -40,7 +40,7 @@ - + diff --git a/overview/tasks_services.html b/overview/tasks_services.html index 66427901d..7574c0f4d 100644 --- a/overview/tasks_services.html +++ b/overview/tasks_services.html @@ -8,7 +8,7 @@ - Tasks and Services — QCArchive 0.51.post37+g1ca10b91 documentation + Tasks and Services — QCArchive 0.52.post2+g3bc8ee9b documentation @@ -40,7 +40,7 @@ - + diff --git a/py-modindex.html b/py-modindex.html index 7de1d0ede..f57cdf814 100644 --- a/py-modindex.html +++ b/py-modindex.html @@ -7,7 +7,7 @@ - Python Module Index — QCArchive 0.51.post37+g1ca10b91 documentation + Python Module Index — QCArchive 0.52.post2+g3bc8ee9b documentation @@ -39,7 +39,7 @@ - + diff --git a/quickstart/index.html b/quickstart/index.html index a0d08ae0d..5c3b08734 100644 --- a/quickstart/index.html +++ b/quickstart/index.html @@ -8,7 +8,7 @@ - QCArchive Quickstart — QCArchive 0.51.post37+g1ca10b91 documentation + QCArchive Quickstart — QCArchive 0.52.post2+g3bc8ee9b documentation @@ -40,7 +40,7 @@ - + diff --git a/quickstart/qca_15min.html b/quickstart/qca_15min.html index a9aeea2ee..c92ce480a 100644 --- a/quickstart/qca_15min.html +++ b/quickstart/qca_15min.html @@ -8,7 +8,7 @@ - QCArchive in 15 minutes — QCArchive 0.51.post37+g1ca10b91 documentation + QCArchive in 15 minutes — QCArchive 0.52.post2+g3bc8ee9b documentation @@ -40,13 +40,13 @@ - + - + @@ -507,7 +507,7 @@

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: 0.51.post37+g1ca10b91, server version: 0.51
+
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: 0.52.post2+g3bc8ee9b, server version: 0.51
 

 

 
PortalClient(server_name='MolSSI QCFractal Demo Server', address='https://qcademo.molssi.org/', username='None')
@@ -578,9 +578,7 @@ 
How do I retrieve computation results by ID?
 
Molecule: He, Energy: -2.807913354492941
-

-

-
Molecule: B, Energy: -24.14911660463428
+Molecule: B, Energy: -24.14911660463428
 Molecule: H, Energy: -0.46658184955727533
 

 

@@ -816,7 +814,7 @@ 
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: 0.51.post37+g1ca10b91, server version: 0.51
+
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: 0.52.post2+g3bc8ee9b, server version: 0.51
 

 

 

@@ -852,7 +850,7 @@ 
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 477e3c9b3..fae002e1c 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 0.51.post37+g1ca10b91 documentation
+    How do I search for specific types of computations? — QCArchive 0.52.post2+g3bc8ee9b documentation
   
   
   
@@ -40,7 +40,7 @@
 
   
 
-    
+    
     
     
     
@@ -499,7 +499,7 @@ 
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: 0.51.post37+g1ca10b91, server version: 0.51
+
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: 0.52.post2+g3bc8ee9b, server version: 0.51
@@ -692,9 +692,7 @@

Querying by computation details
960 Molecule(name='F', formula='F', hash='2f61ccd')
+960 Molecule(name='F', formula='F', hash='2f61ccd')

diff --git a/quickstart/record_retrieval.html b/quickstart/record_retrieval.html index fb17b4301..cbd2ec7ec 100644 --- a/quickstart/record_retrieval.html +++ b/quickstart/record_retrieval.html @@ -8,7 +8,7 @@ - How do I retrieve computation results by ID? — QCArchive 0.51.post37+g1ca10b91 documentation + How do I retrieve computation results by ID? — QCArchive 0.52.post2+g3bc8ee9b 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: 0.51.post37+g1ca10b91, server version: 0.51
+
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: 0.52.post2+g3bc8ee9b, server version: 0.51
@@ -607,12 +607,8 @@

Retrieving Multiple Records 
<SinglepointRecord id=1 status=RecordStatusEnum.complete> Molecule(name='He', formula='He', hash='b3855c6')
-
-
-
<SinglepointRecord id=2 status=RecordStatusEnum.complete> Molecule(name='B', formula='B', hash='52710ba')
-
-
-
<SinglepointRecord id=3 status=RecordStatusEnum.complete> Molecule(name='H', formula='H', hash='512c204')
+<SinglepointRecord id=2 status=RecordStatusEnum.complete> Molecule(name='B', formula='B', hash='52710ba')
+<SinglepointRecord id=3 status=RecordStatusEnum.complete> Molecule(name='H', formula='H', hash='512c204')

diff --git a/release_notes.html b/release_notes.html index 8d255f2d9..d368c4a09 100644 --- a/release_notes.html +++ b/release_notes.html @@ -8,7 +8,7 @@ - Release Notes — QCArchive 0.51.post37+g1ca10b91 documentation + Release Notes — QCArchive 0.52.post2+g3bc8ee9b documentation @@ -40,7 +40,7 @@ - + diff --git a/search.html b/search.html index ba3c428a0..63367c42c 100644 --- a/search.html +++ b/search.html @@ -6,7 +6,7 @@ - Search - QCArchive 0.51.post37+g1ca10b91 documentation + Search - QCArchive 0.52.post2+g3bc8ee9b documentation @@ -38,7 +38,7 @@ - + diff --git a/searchindex.js b/searchindex.js index f6cd42174..7f0176ff7 100644 --- a/searchindex.js +++ b/searchindex.js @@ -1 +1 @@ -Search.setIndex({"docnames": ["admin_guide/cli_admin", "admin_guide/configuration", "admin_guide/index", "admin_guide/managers/index", "admin_guide/monitoring", "admin_guide/setup", "developer_guide/index", "index", "overview/glossary", "overview/index", "overview/internal_jobs", "overview/snowflake", 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"qcportal.internal_jobs.models.InternalJobStatusEnum.expandtabs"]], "find() (internaljobstatusenum method)": [[4, "qcportal.internal_jobs.models.InternalJobStatusEnum.find"]], "format() (internaljobstatusenum method)": [[4, "qcportal.internal_jobs.models.InternalJobStatusEnum.format"]], "format_map() (internaljobstatusenum method)": [[4, "qcportal.internal_jobs.models.InternalJobStatusEnum.format_map"]], "function (internaljob attribute)": [[4, "qcportal.internal_jobs.models.InternalJob.function"]], "id (internaljob attribute)": [[4, "qcportal.internal_jobs.models.InternalJob.id"]], "include (internaljobqueryfilters attribute)": [[4, "qcportal.internal_jobs.models.InternalJobQueryFilters.include"]], "index() (internaljobstatusenum method)": [[4, "qcportal.internal_jobs.models.InternalJobStatusEnum.index"]], "isalnum() (internaljobstatusenum method)": [[4, "qcportal.internal_jobs.models.InternalJobStatusEnum.isalnum"]], "isalpha() (internaljobstatusenum method)": [[4, "qcportal.internal_jobs.models.InternalJobStatusEnum.isalpha"]], "isascii() (internaljobstatusenum method)": [[4, "qcportal.internal_jobs.models.InternalJobStatusEnum.isascii"]], "isdecimal() (internaljobstatusenum method)": [[4, "qcportal.internal_jobs.models.InternalJobStatusEnum.isdecimal"]], "isdigit() (internaljobstatusenum method)": [[4, "qcportal.internal_jobs.models.InternalJobStatusEnum.isdigit"]], "isidentifier() (internaljobstatusenum method)": [[4, "qcportal.internal_jobs.models.InternalJobStatusEnum.isidentifier"]], "islower() (internaljobstatusenum method)": [[4, "qcportal.internal_jobs.models.InternalJobStatusEnum.islower"]], "isnumeric() (internaljobstatusenum method)": [[4, "qcportal.internal_jobs.models.InternalJobStatusEnum.isnumeric"]], "isprintable() (internaljobstatusenum method)": [[4, "qcportal.internal_jobs.models.InternalJobStatusEnum.isprintable"]], "isspace() (internaljobstatusenum method)": [[4, "qcportal.internal_jobs.models.InternalJobStatusEnum.isspace"]], "istitle() (internaljobstatusenum method)": [[4, "qcportal.internal_jobs.models.InternalJobStatusEnum.istitle"]], "isupper() (internaljobstatusenum method)": [[4, "qcportal.internal_jobs.models.InternalJobStatusEnum.isupper"]], "job_id (internaljobqueryfilters attribute)": [[4, "qcportal.internal_jobs.models.InternalJobQueryFilters.job_id"]], "join() (internaljobstatusenum method)": [[4, "qcportal.internal_jobs.models.InternalJobStatusEnum.join"]], "kwargs (internaljob attribute)": [[4, "qcportal.internal_jobs.models.InternalJob.kwargs"]], "last_updated (internaljob attribute)": [[4, "qcportal.internal_jobs.models.InternalJob.last_updated"]], "last_updated_after (internaljobqueryfilters attribute)": [[4, "qcportal.internal_jobs.models.InternalJobQueryFilters.last_updated_after"]], "last_updated_before (internaljobqueryfilters attribute)": [[4, "qcportal.internal_jobs.models.InternalJobQueryFilters.last_updated_before"]], "limit (internaljobqueryfilters attribute)": [[4, "qcportal.internal_jobs.models.InternalJobQueryFilters.limit"]], "ljust() (internaljobstatusenum method)": [[4, "qcportal.internal_jobs.models.InternalJobStatusEnum.ljust"]], "lower() (internaljobstatusenum method)": [[4, "qcportal.internal_jobs.models.InternalJobStatusEnum.lower"]], "lstrip() (internaljobstatusenum method)": [[4, "qcportal.internal_jobs.models.InternalJobStatusEnum.lstrip"]], "maketrans() (internaljobstatusenum static method)": [[4, "qcportal.internal_jobs.models.InternalJobStatusEnum.maketrans"]], "module": [[4, "module-qcportal.internal_jobs.models"]], "name (internaljob attribute)": [[4, "qcportal.internal_jobs.models.InternalJob.name"]], "name (internaljobqueryfilters attribute)": [[4, "qcportal.internal_jobs.models.InternalJobQueryFilters.name"]], "parse_dates() (internaljobqueryfilters class method)": [[4, "qcportal.internal_jobs.models.InternalJobQueryFilters.parse_dates"]], "partition() (internaljobstatusenum method)": [[4, "qcportal.internal_jobs.models.InternalJobStatusEnum.partition"]], "progress (internaljob attribute)": [[4, "qcportal.internal_jobs.models.InternalJob.progress"]], "qcportal.internal_jobs.models": [[4, "module-qcportal.internal_jobs.models"]], "removeprefix() (internaljobstatusenum method)": [[4, "qcportal.internal_jobs.models.InternalJobStatusEnum.removeprefix"]], "removesuffix() (internaljobstatusenum method)": [[4, "qcportal.internal_jobs.models.InternalJobStatusEnum.removesuffix"]], "replace() (internaljobstatusenum method)": [[4, "qcportal.internal_jobs.models.InternalJobStatusEnum.replace"]], "reset() (internaljobqueryiterator method)": [[4, "qcportal.internal_jobs.models.InternalJobQueryIterator.reset"]], "result (internaljob attribute)": [[4, "qcportal.internal_jobs.models.InternalJob.result"]], "rfind() (internaljobstatusenum method)": [[4, "qcportal.internal_jobs.models.InternalJobStatusEnum.rfind"]], "rindex() (internaljobstatusenum method)": [[4, "qcportal.internal_jobs.models.InternalJobStatusEnum.rindex"]], "rjust() (internaljobstatusenum method)": [[4, "qcportal.internal_jobs.models.InternalJobStatusEnum.rjust"]], "rpartition() (internaljobstatusenum method)": [[4, "qcportal.internal_jobs.models.InternalJobStatusEnum.rpartition"]], "rsplit() (internaljobstatusenum method)": [[4, "qcportal.internal_jobs.models.InternalJobStatusEnum.rsplit"]], "rstrip() (internaljobstatusenum method)": [[4, "qcportal.internal_jobs.models.InternalJobStatusEnum.rstrip"]], "runner_hostname (internaljob attribute)": [[4, "qcportal.internal_jobs.models.InternalJob.runner_hostname"]], "runner_hostname (internaljobqueryfilters attribute)": [[4, "qcportal.internal_jobs.models.InternalJobQueryFilters.runner_hostname"]], "runner_uuid (internaljob attribute)": [[4, "qcportal.internal_jobs.models.InternalJob.runner_uuid"]], "running (internaljobstatusenum attribute)": [[4, "qcportal.internal_jobs.models.InternalJobStatusEnum.running"]], "scheduled_after (internaljobqueryfilters attribute)": [[4, "qcportal.internal_jobs.models.InternalJobQueryFilters.scheduled_after"]], "scheduled_before (internaljobqueryfilters attribute)": [[4, "qcportal.internal_jobs.models.InternalJobQueryFilters.scheduled_before"]], "scheduled_date (internaljob attribute)": [[4, "qcportal.internal_jobs.models.InternalJob.scheduled_date"]], "split() (internaljobstatusenum method)": [[4, "qcportal.internal_jobs.models.InternalJobStatusEnum.split"]], "splitlines() (internaljobstatusenum method)": [[4, "qcportal.internal_jobs.models.InternalJobStatusEnum.splitlines"]], "started_date (internaljob attribute)": [[4, "qcportal.internal_jobs.models.InternalJob.started_date"]], "startswith() (internaljobstatusenum method)": [[4, "qcportal.internal_jobs.models.InternalJobStatusEnum.startswith"]], "status (internaljob attribute)": [[4, "qcportal.internal_jobs.models.InternalJob.status"]], "status (internaljobqueryfilters attribute)": [[4, "qcportal.internal_jobs.models.InternalJobQueryFilters.status"]], "strip() (internaljobstatusenum method)": [[4, "qcportal.internal_jobs.models.InternalJobStatusEnum.strip"]], "swapcase() (internaljobstatusenum method)": [[4, "qcportal.internal_jobs.models.InternalJobStatusEnum.swapcase"]], "title() (internaljobstatusenum method)": [[4, "qcportal.internal_jobs.models.InternalJobStatusEnum.title"]], "translate() (internaljobstatusenum method)": [[4, "qcportal.internal_jobs.models.InternalJobStatusEnum.translate"]], "upper() (internaljobstatusenum method)": [[4, "qcportal.internal_jobs.models.InternalJobStatusEnum.upper"]], "user (internaljob attribute)": [[4, "qcportal.internal_jobs.models.InternalJob.user"]], "user (internaljobqueryfilters attribute)": [[4, "qcportal.internal_jobs.models.InternalJobQueryFilters.user"]], "validate_lists() (internaljobqueryfilters class method)": [[4, "qcportal.internal_jobs.models.InternalJobQueryFilters.validate_lists"]], "waiting (internaljobstatusenum attribute)": [[4, "qcportal.internal_jobs.models.InternalJobStatusEnum.waiting"]], "zfill() (internaljobstatusenum method)": [[4, "qcportal.internal_jobs.models.InternalJobStatusEnum.zfill"]], "fractalsnowflake (class in qcfractal.snowflake)": [[11, "qcfractal.snowflake.FractalSnowflake"]], "await_results() (fractalsnowflake method)": [[11, "qcfractal.snowflake.FractalSnowflake.await_results"]], "client() (fractalsnowflake method)": [[11, "qcfractal.snowflake.FractalSnowflake.client"]], "get_uri() (fractalsnowflake method)": [[11, "qcfractal.snowflake.FractalSnowflake.get_uri"]], "start() (fractalsnowflake method)": [[11, "qcfractal.snowflake.FractalSnowflake.start"]], "stop() (fractalsnowflake method)": [[11, "qcfractal.snowflake.FractalSnowflake.stop"]], "wait_for_api() (fractalsnowflake method)": [[11, "qcfractal.snowflake.FractalSnowflake.wait_for_api"]], "dependencies (recordservice attribute)": [[12, "qcportal.record_models.RecordService.dependencies"]], "find_existing (recordservice attribute)": [[12, "qcportal.record_models.RecordService.find_existing"]], "function (recordtask attribute)": [[12, "qcportal.record_models.RecordTask.function"]], "function_kwargs (recordtask property)": [[12, "qcportal.record_models.RecordTask.function_kwargs"]], "function_kwargs_compressed (recordtask attribute)": [[12, "qcportal.record_models.RecordTask.function_kwargs_compressed"]], "id (recordservice attribute)": [[12, "qcportal.record_models.RecordService.id"]], "id (recordtask attribute)": [[12, "qcportal.record_models.RecordTask.id"]], "priority (recordservice attribute)": [[12, "qcportal.record_models.RecordService.priority"]], "priority (recordtask attribute)": [[12, "qcportal.record_models.RecordTask.priority"]], "record_id (recordservice attribute)": [[12, "qcportal.record_models.RecordService.record_id"]], "record_id (recordtask attribute)": [[12, "qcportal.record_models.RecordTask.record_id"]], "required_programs (recordtask attribute)": [[12, "qcportal.record_models.RecordTask.required_programs"]], "service_state (recordservice attribute)": [[12, "qcportal.record_models.RecordService.service_state"]], "tag (recordservice attribute)": [[12, "qcportal.record_models.RecordService.tag"]], "tag (recordtask attribute)": [[12, "qcportal.record_models.RecordTask.tag"]], "deletemetadata (class in qcportal.metadata_models)": [[22, "qcportal.metadata_models.DeleteMetadata"]], "insertmetadata (class in qcportal.metadata_models)": [[22, "qcportal.metadata_models.InsertMetadata"]], "taskreturnmetadata (class in qcportal.metadata_models)": [[22, "qcportal.metadata_models.TaskReturnMetadata"]], "updatemetadata (class in qcportal.metadata_models)": [[22, "qcportal.metadata_models.UpdateMetadata"]], "accepted_ids (taskreturnmetadata attribute)": [[22, "qcportal.metadata_models.TaskReturnMetadata.accepted_ids"]], "check_all_indices() (deletemetadata class method)": [[22, "qcportal.metadata_models.DeleteMetadata.check_all_indices"]], "check_all_indices() (insertmetadata class method)": [[22, "qcportal.metadata_models.InsertMetadata.check_all_indices"]], "check_all_indices() (updatemetadata class method)": [[22, "qcportal.metadata_models.UpdateMetadata.check_all_indices"]], "deleted_idx (deletemetadata attribute)": [[22, "qcportal.metadata_models.DeleteMetadata.deleted_idx"]], "dict() (deletemetadata method)": [[22, "qcportal.metadata_models.DeleteMetadata.dict"]], "dict() (insertmetadata method)": [[22, "qcportal.metadata_models.InsertMetadata.dict"]], "dict() (taskreturnmetadata method)": [[22, "qcportal.metadata_models.TaskReturnMetadata.dict"]], "dict() (updatemetadata method)": [[22, "qcportal.metadata_models.UpdateMetadata.dict"]], "error_description (deletemetadata attribute)": [[22, "qcportal.metadata_models.DeleteMetadata.error_description"]], "error_description (insertmetadata attribute)": [[22, "qcportal.metadata_models.InsertMetadata.error_description"]], "error_description (taskreturnmetadata attribute)": [[22, "qcportal.metadata_models.TaskReturnMetadata.error_description"]], "error_description (updatemetadata attribute)": [[22, "qcportal.metadata_models.UpdateMetadata.error_description"]], "error_idx (deletemetadata property)": [[22, "qcportal.metadata_models.DeleteMetadata.error_idx"]], "error_idx (insertmetadata property)": [[22, "qcportal.metadata_models.InsertMetadata.error_idx"]], "error_idx (updatemetadata property)": [[22, "qcportal.metadata_models.UpdateMetadata.error_idx"]], "error_string (deletemetadata property)": [[22, "qcportal.metadata_models.DeleteMetadata.error_string"]], "error_string (insertmetadata property)": [[22, "qcportal.metadata_models.InsertMetadata.error_string"]], "error_string (taskreturnmetadata property)": [[22, "qcportal.metadata_models.TaskReturnMetadata.error_string"]], "error_string (updatemetadata property)": [[22, "qcportal.metadata_models.UpdateMetadata.error_string"]], "errors (deletemetadata attribute)": [[22, "qcportal.metadata_models.DeleteMetadata.errors"]], "errors (insertmetadata attribute)": [[22, "qcportal.metadata_models.InsertMetadata.errors"]], "errors (updatemetadata attribute)": [[22, "qcportal.metadata_models.UpdateMetadata.errors"]], "existing_idx (insertmetadata attribute)": [[22, "qcportal.metadata_models.InsertMetadata.existing_idx"]], "inserted_idx (insertmetadata attribute)": [[22, "qcportal.metadata_models.InsertMetadata.inserted_idx"]], "merge() (insertmetadata static method)": [[22, "qcportal.metadata_models.InsertMetadata.merge"]], "n_accepted (taskreturnmetadata property)": [[22, "qcportal.metadata_models.TaskReturnMetadata.n_accepted"]], "n_children_deleted (deletemetadata attribute)": [[22, "qcportal.metadata_models.DeleteMetadata.n_children_deleted"]], "n_children_updated (updatemetadata attribute)": [[22, "qcportal.metadata_models.UpdateMetadata.n_children_updated"]], "n_deleted (deletemetadata property)": [[22, "qcportal.metadata_models.DeleteMetadata.n_deleted"]], "n_errors (deletemetadata property)": [[22, "qcportal.metadata_models.DeleteMetadata.n_errors"]], "n_errors (insertmetadata property)": [[22, "qcportal.metadata_models.InsertMetadata.n_errors"]], "n_errors (updatemetadata property)": [[22, "qcportal.metadata_models.UpdateMetadata.n_errors"]], "n_existing (insertmetadata property)": [[22, "qcportal.metadata_models.InsertMetadata.n_existing"]], "n_inserted (insertmetadata property)": [[22, "qcportal.metadata_models.InsertMetadata.n_inserted"]], "n_rejected (taskreturnmetadata property)": [[22, "qcportal.metadata_models.TaskReturnMetadata.n_rejected"]], "n_updated (updatemetadata property)": [[22, "qcportal.metadata_models.UpdateMetadata.n_updated"]], "rejected_ids (taskreturnmetadata property)": [[22, "qcportal.metadata_models.TaskReturnMetadata.rejected_ids"]], "rejected_info (taskreturnmetadata attribute)": [[22, "qcportal.metadata_models.TaskReturnMetadata.rejected_info"]], "sort_fields() (deletemetadata class method)": [[22, "qcportal.metadata_models.DeleteMetadata.sort_fields"]], "sort_fields() (insertmetadata class method)": [[22, "qcportal.metadata_models.InsertMetadata.sort_fields"]], "sort_fields() (taskreturnmetadata class method)": [[22, "qcportal.metadata_models.TaskReturnMetadata.sort_fields"]], "sort_fields() (updatemetadata class method)": [[22, "qcportal.metadata_models.UpdateMetadata.sort_fields"]], "success (deletemetadata property)": [[22, "qcportal.metadata_models.DeleteMetadata.success"]], "success (insertmetadata property)": [[22, "qcportal.metadata_models.InsertMetadata.success"]], "success (taskreturnmetadata property)": [[22, "qcportal.metadata_models.TaskReturnMetadata.success"]], "success (updatemetadata property)": [[22, "qcportal.metadata_models.UpdateMetadata.success"]], "updated_idx (updatemetadata attribute)": [[22, "qcportal.metadata_models.UpdateMetadata.updated_idx"]], "moleculequeryiterator (class in qcportal.molecules.models)": [[24, "qcportal.molecules.models.MoleculeQueryIterator"], [25, "qcportal.molecules.models.MoleculeQueryIterator"]], "portalclient (class in qcportal.client)": [[24, "qcportal.client.PortalClient"]], "add_comment() (portalclient method)": [[24, "qcportal.client.PortalClient.add_comment"]], "add_dataset() (portalclient method)": [[24, "qcportal.client.PortalClient.add_dataset"]], "add_gridoptimizations() (portalclient method)": [[24, "qcportal.client.PortalClient.add_gridoptimizations"]], "add_group() (portalclient method)": [[24, "qcportal.client.PortalClient.add_group"]], "add_manybodys() (portalclient method)": [[24, "qcportal.client.PortalClient.add_manybodys"]], "add_molecules() (portalclient method)": [[24, "qcportal.client.PortalClient.add_molecules"]], "add_nebs() (portalclient method)": [[24, "qcportal.client.PortalClient.add_nebs"]], "add_optimizations() (portalclient method)": [[24, "qcportal.client.PortalClient.add_optimizations"]], "add_reactions() (portalclient method)": [[24, "qcportal.client.PortalClient.add_reactions"]], "add_role() (portalclient method)": [[24, "qcportal.client.PortalClient.add_role"]], "add_singlepoints() (portalclient method)": [[24, "qcportal.client.PortalClient.add_singlepoints"]], "add_torsiondrives() (portalclient method)": [[24, "qcportal.client.PortalClient.add_torsiondrives"]], "add_user() (portalclient method)": [[24, "qcportal.client.PortalClient.add_user"]], "cancel_internal_job() (portalclient method)": [[24, "qcportal.client.PortalClient.cancel_internal_job"]], "cancel_records() (portalclient method)": [[24, "qcportal.client.PortalClient.cancel_records"]], "change_user_password() (portalclient method)": [[24, "qcportal.client.PortalClient.change_user_password"]], "delete_access_log() (portalclient method)": [[24, "qcportal.client.PortalClient.delete_access_log"]], "delete_dataset() (portalclient method)": [[24, "qcportal.client.PortalClient.delete_dataset"]], "delete_error_log() (portalclient method)": [[24, "qcportal.client.PortalClient.delete_error_log"]], "delete_group() (portalclient method)": [[24, "qcportal.client.PortalClient.delete_group"]], "delete_internal_job() (portalclient method)": [[24, "qcportal.client.PortalClient.delete_internal_job"]], "delete_molecules() (portalclient method)": [[24, "qcportal.client.PortalClient.delete_molecules"]], "delete_records() (portalclient method)": [[24, "qcportal.client.PortalClient.delete_records"]], "delete_role() (portalclient method)": [[24, "qcportal.client.PortalClient.delete_role"]], "delete_server_stats() (portalclient method)": [[24, "qcportal.client.PortalClient.delete_server_stats"]], "delete_user() (portalclient method)": [[24, "qcportal.client.PortalClient.delete_user"]], "encoding (portalclient property)": [[24, "qcportal.client.PortalClient.encoding"]], "from_file() (portalclient class method)": [[24, "qcportal.client.PortalClient.from_file"]], "get_dataset() (portalclient method)": [[24, "qcportal.client.PortalClient.get_dataset"]], "get_dataset_by_id() (portalclient method)": [[24, "qcportal.client.PortalClient.get_dataset_by_id"]], "get_dataset_status_by_id() (portalclient method)": [[24, "qcportal.client.PortalClient.get_dataset_status_by_id"]], "get_gridoptimizations() (portalclient method)": [[24, "qcportal.client.PortalClient.get_gridoptimizations"]], "get_group() (portalclient method)": [[24, "qcportal.client.PortalClient.get_group"]], "get_internal_job() (portalclient method)": [[24, "qcportal.client.PortalClient.get_internal_job"]], "get_managers() (portalclient method)": [[24, "qcportal.client.PortalClient.get_managers"]], "get_manybodys() (portalclient method)": [[24, "qcportal.client.PortalClient.get_manybodys"]], "get_molecules() (portalclient method)": [[24, "qcportal.client.PortalClient.get_molecules"]], "get_motd() (portalclient method)": [[24, "qcportal.client.PortalClient.get_motd"]], "get_nebs() (portalclient method)": [[24, "qcportal.client.PortalClient.get_nebs"]], "get_optimizations() (portalclient method)": [[24, "qcportal.client.PortalClient.get_optimizations"]], "get_reactions() (portalclient method)": [[24, "qcportal.client.PortalClient.get_reactions"]], "get_records() (portalclient method)": [[24, "qcportal.client.PortalClient.get_records"]], "get_role() (portalclient method)": [[24, "qcportal.client.PortalClient.get_role"]], "get_server_information() (portalclient method)": [[24, "qcportal.client.PortalClient.get_server_information"]], "get_singlepoints() (portalclient method)": [[24, "qcportal.client.PortalClient.get_singlepoints"]], "get_torsiondrives() (portalclient method)": [[24, "qcportal.client.PortalClient.get_torsiondrives"]], "get_user() (portalclient method)": [[24, "qcportal.client.PortalClient.get_user"]], "get_waiting_reason() (portalclient method)": [[24, "qcportal.client.PortalClient.get_waiting_reason"]], "invalidate_records() (portalclient method)": [[24, "qcportal.client.PortalClient.invalidate_records"]], "list_datasets() (portalclient method)": [[24, "qcportal.client.PortalClient.list_datasets"]], "list_datasets_table() (portalclient method)": [[24, "qcportal.client.PortalClient.list_datasets_table"]], "list_groups() (portalclient method)": [[24, "qcportal.client.PortalClient.list_groups"]], "list_roles() (portalclient method)": [[24, "qcportal.client.PortalClient.list_roles"]], "list_users() (portalclient method)": [[24, "qcportal.client.PortalClient.list_users"]], "make_request() (portalclient method)": [[24, "qcportal.client.PortalClient.make_request"]], "modify_molecule() (portalclient method)": [[24, "qcportal.client.PortalClient.modify_molecule"]], "modify_records() (portalclient method)": [[24, "qcportal.client.PortalClient.modify_records"]], "modify_role() (portalclient method)": [[24, "qcportal.client.PortalClient.modify_role"]], "modify_user() (portalclient method)": [[24, "qcportal.client.PortalClient.modify_user"]], 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"those": [3, 5, 8, 12, 15, 16, 24], "To": [3, 5, 7, 14, 16, 19, 20, 26, 29], "keep": [3, 5, 20, 26], "beyond": [3, 14], "current": [3, 11, 14, 15, 16, 18, 19, 24], "session": [3, 20], "connect": [3, 9, 11, 17, 18, 21, 24], "ssh": 3, "consid": [3, 4, 28, 29], "tmux": 3, "screen": [3, 5], "vari": [3, 28], "behavior": 3, "so": [3, 5, 9, 12, 15, 16, 20, 24, 25, 26, 29], "adapt": 3, "intend": [3, 13], "kei": [3, 4, 20, 24, 29], "avail": [3, 4, 9, 11, 17, 20, 24, 26, 29], "record": [3, 4, 5, 12, 13, 14, 17, 19, 21, 22, 24, 25, 31], "list": [3, 4, 12, 14, 15, 16, 17, 22, 23, 24, 25, 26, 27, 28, 29, 30, 32, 33, 34, 35, 36, 37], "referenc": [3, 26], "pydant": [3, 4, 12, 17, 29], "model": [3, 4, 12, 29, 30, 32, 33, 34, 35, 36, 37], "slurmexecutorconfig": 3, "executorconfig": 3, "new": [3, 4, 5, 8, 12, 17, 20, 23, 24, 28, 29, 30, 32, 33, 34, 35, 36, 37], "pars": [3, 4, 12, 29, 30, 32, 33, 34, 35, 36, 37], "valid": [3, 4, 12, 24, 29, 30, 32, 33, 34, 35, 36, 37], "input": [3, 4, 8, 12, 14, 16, 22, 24, 28, 29, 30, 32, 33, 34, 35, 36, 37], "data": [3, 4, 5, 7, 8, 9, 10, 11, 12, 13, 16, 17, 20, 23, 24, 25, 29, 30, 32, 33, 34, 35, 36, 37], "keyword": [3, 4, 12, 15, 16, 20, 24, 28, 29, 30, 32, 33, 34, 35, 36, 37], "argument": [3, 4, 12, 14, 20, 23, 26, 27, 29, 30, 32, 33, 34, 35, 36, 37], "rais": [3, 4, 11, 12, 24, 27, 29, 30, 32, 33, 34, 35, 36, 37], "validationerror": [3, 4, 12, 29, 30, 32, 33, 34, 35, 36, 37], "cannot": [3, 4, 12, 26, 29, 30, 32, 33, 34, 35, 36, 37], "form": [3, 4, 8, 12, 16, 29, 30, 32, 33, 34, 35, 36, 37], "walltime_must_be_str": 3, "field": [3, 4, 5, 12, 14, 15, 22, 24, 29, 30, 32, 33, 34, 35, 36, 37], "liter": [3, 30, 32, 33, 34, 35, 36, 37], "slurm": 3, "str": [3, 4, 11, 12, 15, 22, 24, 25, 29, 30, 32, 33, 34, 35, 36, 37], "requir": [3, 4, 5, 7, 9, 12, 14, 17, 19, 20, 28, 29, 30, 32, 33, 34, 35, 36, 37], "exclus": 3, "bool": [3, 4, 11, 12, 24, 29, 30, 32, 33, 34, 35, 36, 37], "partit": [3, 4, 29], "none": [3, 4, 11, 12, 14, 15, 16, 20, 22, 23, 24, 25, 26, 27, 28, 29, 30, 32, 33, 34, 35, 36, 37], "account": [3, 16], "int": [3, 4, 11, 12, 15, 22, 24, 29, 30, 32, 33, 34, 35, 36, 37], "scratch_directori": 3, "bind_address": 3, "float": [3, 11, 24, 30, 34, 35, 37], "extra_executor_opt": 3, "dict": [3, 4, 11, 12, 15, 22, 24, 29, 30, 32, 33, 34, 35, 36, 37], "ani": [3, 4, 5, 9, 11, 12, 15, 19, 20, 22, 23, 24, 26, 27, 29, 30, 32, 33, 34, 35, 36, 37], "packageenvironmentset": 3, "apptain": 3, "torqueexecutorconfig": 3, "torqu": 3, "lsfexecutorconfig": 3, "bsub_redirect": 3, "when": [3, 4, 8, 10, 11, 12, 14, 16, 17, 20, 24, 26, 27, 28, 29], "like": [3, 5, 11, 12, 14, 15, 16, 20, 23, 25, 28], "must": [3, 4, 11, 24, 25, 26, 27, 29], "remain": [3, 4, 26, 29], "aliv": 3, "order": [3, 12, 15, 23, 24, 27, 28, 29], "leav": 3, "undesir": 3, "local": [3, 9, 14, 20, 29], "instead": [3, 4, 11, 14, 20, 23, 26, 28, 29], "replac": [3, 4, 23, 29], "local_executor": 3, "max_work": 3, "request": [3, 8, 9, 17, 24, 29], "appropri": [3, 24, 29], "itself": [3, 4, 8, 9, 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"notat": [4, 29], "encod": [4, 24, 29], "utf": [4, 29], "strict": [4, 28, 29], "codec": [4, 29], "regist": [4, 29], "handl": [4, 5, 7, 9, 15, 16, 17, 19, 23, 24, 25, 27, 29], "scheme": [4, 29], "unicodeencodeerror": [4, 29], "possibl": [4, 9, 14, 28, 29], "ignor": [4, 29], "xmlcharrefreplac": [4, 29], "well": [4, 5, 9, 16, 19, 20, 22, 24, 27, 28, 29, 30, 32, 33, 34, 35, 36, 37], "register_error": [4, 29], "endswith": [4, 29], "suffix": [4, 22, 29], "otherwis": [4, 10, 16, 23, 24, 26, 29], "With": [4, 20, 23, 29], "test": [4, 11, 14, 17, 24, 29], "begin": [4, 24, 25, 29], "posit": [4, 29], "compar": [4, 29], "tupl": [4, 20, 22, 24, 29, 30, 37], "try": [4, 13, 29], "expandtab": [4, 29], "tabsiz": [4, 29], "copi": [4, 8, 24, 29], "where": [4, 5, 12, 20, 26, 29], "expand": [4, 29], "find": [4, 9, 27, 28, 29], "lowest": [4, 29], "index": [4, 20, 22, 26, 29], "found": [4, 15, 24, 27, 29], "failur": [4, 11, 26, 29], "format": [4, 23, 29], "arg": [4, 29], "kwarg": [4, 29], "substitut": [4, 24, 29], "identifi": [4, 8, 16, 20, 23, 24, 25, 27, 29], "brace": [4, 29], "format_map": [4, 29], "map": [4, 29], "valueerror": [4, 29], "isalnum": [4, 29], "alpha": [4, 29], "numer": [4, 29], "A": [4, 5, 8, 9, 11, 12, 14, 16, 19, 20, 23, 24, 26, 27, 29], "least": [4, 24, 29], "one": [4, 12, 14, 16, 20, 24, 26, 28, 29], "isalpha": [4, 29], "alphabet": [4, 29], "isascii": [4, 29], "ascii": [4, 29], "rang": [4, 7, 29], "u": [4, 14, 16, 29], "0000": [4, 29], "007f": [4, 29], "empti": [4, 29], "too": [4, 17, 20, 29], "isdecim": [4, 29], "decim": [4, 29], "isdigit": [4, 29], "digit": [4, 29], "isidentifi": [4, 29], "call": [4, 15, 19, 23, 27, 29, 30, 32, 33, 34, 35, 36, 37], "iskeyword": [4, 29], "whether": [4, 12, 29], "reserv": [4, 29], "def": [4, 29], "islow": [4, 29], "lowercas": [4, 29], "isnumer": [4, 29], "isprint": [4, 29], "printabl": [4, 29], "repr": [4, 29], "isspac": [4, 29], "whitespac": [4, 29], "istitl": [4, 29], "titl": [4, 29], "In": [4, 9, 12, 14, 16, 20, 22, 25, 26, 29], "mai": [4, 5, 8, 14, 15, 16, 19, 20, 23, 24, 26, 27, 29], "follow": [4, 12, 14, 15, 20, 24, 27, 29], "uncas": [4, 29], "ones": [4, 24, 29], "isupp": [4, 29], "uppercas": [4, 29], "join": [4, 29], "iter": [4, 8, 10, 12, 14, 15, 16, 20, 21, 23, 24, 26, 27, 29], "concaten": [4, 29], "whose": [4, 12, 15, 24, 29], "method": [4, 8, 9, 14, 15, 16, 19, 20, 23, 24, 26, 28, 29, 31, 36], "insert": [4, 22, 23, 24, 28, 29], "between": [4, 15, 17, 18, 20, 29], "result": [4, 7, 8, 11, 12, 13, 15, 23, 24, 25, 26, 28, 29, 32], "ab": [4, 29], "pq": [4, 29], "ljust": [4, 29], "left": [4, 26, 29], "justifi": [4, 29], "convert": [4, 29], "lstrip": [4, 29], "char": [4, 29], "lead": [4, 26, 29], "remov": [4, 12, 17, 20, 23, 24, 26, 29], "static": [4, 22, 29], "maketran": [4, 29], "translat": [4, 29], "tabl": [4, 5, 20, 29], "usabl": [4, 29], "dictionari": [4, 14, 20, 22, 24, 29], "unicod": [4, 29], "ordin": [4, 29], "two": [4, 12, 14, 16, 18, 20, 22, 23, 27, 28, 29], "thei": [4, 8, 9, 11, 12, 16, 20, 21, 23, 24, 25, 26, 29], "equal": [4, 29], "x": [4, 20, 29], "same": [4, 5, 10, 11, 14, 17, 20, 23, 24, 26, 27, 28, 29, 34], "y": [4, 29], "third": [4, 9, 24, 29], "sep": [4, 29], "three": [4, 9, 20, 29], "part": [4, 12, 15, 23, 24, 26, 29], "separ": [4, 10, 14, 29], "search": [4, 13, 19, 24, 29], "after": [4, 11, 12, 14, 15, 20, 24, 26, 29], "origin": [4, 29], "removeprefix": [4, 29], "prefix": [4, 29], "len": [4, 15, 16, 25, 29], "removesuffix": [4, 29], "old": [4, 20, 29], "maximum": [4, 11, 15, 24, 29], "rfind": [4, 29], "highest": [4, 29], "rindex": [4, 29], "rjust": [4, 29], "right": [4, 29], "rpartit": [4, 29], "rsplit": [4, 29], "maxsplit": [4, 29], "split": [4, 29], "includ": [4, 9, 10, 14, 15, 16, 17, 19, 20, 22, 24, 25, 26, 29], "discard": [4, 29], "work": [4, 8, 13, 14, 15, 16, 18, 19, 20, 23, 24, 25, 26, 28, 29], "front": [4, 29], "rstrip": [4, 29], "trail": [4, 29], "note": [4, 15, 20, 23, 24, 26, 29], "mainli": [4, 29], "ha": [4, 8, 10, 11, 20, 23, 24, 26, 29, 31], "been": [4, 8, 20, 26, 29], "intention": [4, 29], "delimit": [4, 29], "natur": [4, 9, 29], "text": [4, 29], "punctuat": [4, 29], "regular": [4, 29], "express": [4, 29], "splitlin": [4, 29], "keepend": [4, 29], "break": [4, 17, 29], "unless": [4, 20, 23, 29], "startswith": [4, 29], "strip": [4, 29], "swapcas": [4, 29], "word": [4, 29], "titlecas": [4, 29], "implement": [4, 17, 29], "lookup": [4, 29], "__getitem__": [4, 29], "instanc": [4, 15, 24, 29], "oper": [4, 20, 22, 26, 29], "lookuperror": [4, 29], "untouch": [4, 29], "delet": [4, 8, 10, 11, 22, 23, 24, 29], "zfill": [4, 29], "zero": [4, 22, 29], "never": [4, 14, 15, 16, 24, 29], "truncat": [4, 29], "internaljob": [4, 24], "basemodel": [4, 12, 29, 30, 32, 33, 34, 35, 36, 37], "extra": [4, 12, 16, 29, 30, 32, 33, 34, 35, 36, 37], "forbid": [4, 12, 29, 30, 32, 33, 34, 35, 36, 37], "added_d": 4, "datetim": [4, 15, 16, 24, 26, 29, 30, 32, 33, 34, 35, 36, 37], "after_funct": 4, "after_function_kwarg": 4, "ended_d": 4, "function": [4, 11, 12, 14, 17, 18, 19, 20, 22, 23, 24, 25, 26, 27, 28, 29, 30, 32, 33, 34, 35, 36, 37], "id": [4, 11, 12, 13, 15, 20, 22, 23, 24, 25, 26, 27, 28, 29, 30, 32, 33, 34, 35, 36, 37], "last_upd": 4, "progress": 4, "runner_hostnam": [4, 24], "runner_uuid": 4, "scheduled_d": 4, "started_d": 4, "statu": [4, 14, 15, 16, 17, 24, 26, 27, 28, 29, 30, 32, 33, 34, 35, 36, 37], "qcportal": [4, 7, 9, 11, 12, 13, 14, 15, 16, 17, 19, 20, 21, 23, 25, 27, 28, 29], "internal_job": 4, "internaljobqueryfilt": 4, "queryprojmodelbas": 4, "validate_assign": [4, 29, 30, 32, 33, 34, 35, 36, 37], "added_aft": [4, 24], "added_befor": [4, 24], "cursor": 4, "exclud": 4, "job_id": [4, 24], "last_updated_aft": [4, 24], "last_updated_befor": [4, 24], "scheduled_aft": [4, 24], "scheduled_befor": [4, 24], "parse_d": 4, "validate_list": 4, "internaljobqueryiter": [4, 24], "query_filt": [4, 24, 25, 29], "queryiteratorbas": [4, 24, 25, 29], "intern": [4, 12, 24, 26, 29], "queri": [4, 13, 16, 21, 24, 26, 29], "transpar": [4, 20, 24, 25, 27, 29], "batch": [4, 17, 23, 24, 25, 27, 29], "pagin": [4, 24, 25, 29], "over": [4, 5, 14, 20, 23, 24, 25, 29], "construct": [4, 11, 14, 19, 20, 23, 24, 25, 29], "paramet": [4, 11, 14, 15, 19, 22, 24, 25, 27, 30, 32, 33, 34, 35, 36, 37], "contact": [4, 20, 24, 25, 29], "retriev": [4, 7, 8, 9, 13, 15, 19, 21, 22, 24, 25, 29], "actual": [4, 5, 12, 24, 25, 29], "inform": [4, 8, 9, 12, 14, 15, 17, 18, 20, 22, 24, 25, 27, 29, 30, 32, 33, 34, 35, 36, 37], "send": [4, 8, 24, 25, 29], "reset": [4, 11, 17, 20, 24, 25, 29], "again": [4, 12, 20, 24, 25, 26, 29], "store": [5, 7, 8, 9, 11, 14, 19, 22, 24, 26, 27, 29, 34], "databas": [5, 7, 9, 10, 11, 12, 13, 15, 23, 24, 26], "few": [5, 9, 11, 16, 34], "wai": [5, 8, 9, 10, 11, 14, 17, 20, 23, 26, 27], "postgr": [5, 11], "simplest": 5, "along": 5, "packag": [5, 9, 13, 18, 21, 23], "Then": 5, "let": [5, 24], "automat": [5, 17, 23, 24, 25, 26, 28, 29], "advanc": 5, "free": 5, "yourself": [5, 24], "either": [5, 11, 12, 24, 26, 28, 29], "machin": [5, 9], "network": [5, 17, 26], "choos": [5, 15], "do": [5, 11, 12, 13, 20, 24, 25], "veri": [5, 9, 17, 24], "larg": [5, 7, 9, 14, 17, 20, 26, 28], "100gb": 5, "These": [5, 12, 13, 20, 22, 23, 24, 25, 26, 27, 28, 29, 31], "want": [5, 11, 14, 15, 19, 20], "anaconda": [5, 18], "exist": [5, 12, 18, 20, 21, 22, 23, 24, 26, 28, 29], "organ": [5, 7, 8, 18, 20], "shell": [5, 18], "qcf_server": 5, "gener": [5, 9, 10, 11, 12, 13, 15, 17, 20, 24, 26, 27, 28, 29], "relat": [5, 10, 14, 17, 29, 30, 32, 33, 34, 35, 36, 37], "singl": [5, 8, 11, 12, 14, 15, 19, 20, 23, 24, 27, 28, 29, 31], "directori": [5, 11, 18, 19, 24], "go": [5, 26], "qcf_config": 5, "yaml": [5, 18, 19, 24], "now": [5, 14, 17, 20, 24], "chang": [5, 17, 20, 24], "some": [5, 9, 11, 16, 17, 19, 20, 22, 23, 24, 26, 28], "nice": 5, "occasion": 5, "displai": [5, 17, 24], "consol": 5, "enable_secur": 5, "disabl": 5, "ie": [5, 11, 24, 26], "check": [5, 10, 17, 24, 26], "allow_unauthenticated_read": 5, "view": [5, 10, 12, 14, 15, 27], "etc": 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"qcfractalcompute.config.LSFExecutorConfig.scratch_directory"]], "scratch_directory (localexecutorconfig attribute)": [[3, "qcfractalcompute.config.LocalExecutorConfig.scratch_directory"]], "scratch_directory (slurmexecutorconfig attribute)": [[3, "qcfractalcompute.config.SlurmExecutorConfig.scratch_directory"]], "scratch_directory (torqueexecutorconfig attribute)": [[3, "qcfractalcompute.config.TorqueExecutorConfig.scratch_directory"]], "type (lsfexecutorconfig attribute)": [[3, "qcfractalcompute.config.LSFExecutorConfig.type"]], "type (localexecutorconfig attribute)": [[3, "qcfractalcompute.config.LocalExecutorConfig.type"]], "type (slurmexecutorconfig attribute)": [[3, "qcfractalcompute.config.SlurmExecutorConfig.type"]], "type (torqueexecutorconfig attribute)": [[3, "qcfractalcompute.config.TorqueExecutorConfig.type"]], "walltime (lsfexecutorconfig attribute)": [[3, "qcfractalcompute.config.LSFExecutorConfig.walltime"]], "walltime (slurmexecutorconfig attribute)": [[3, 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"qcportal.internal_jobs.models.InternalJob.added_date"]], "after_function (internaljob attribute)": [[4, "qcportal.internal_jobs.models.InternalJob.after_function"]], "after_function_kwargs (internaljob attribute)": [[4, "qcportal.internal_jobs.models.InternalJob.after_function_kwargs"]], "cancelled (internaljobstatusenum attribute)": [[4, "qcportal.internal_jobs.models.InternalJobStatusEnum.cancelled"]], "capitalize() (internaljobstatusenum method)": [[4, "qcportal.internal_jobs.models.InternalJobStatusEnum.capitalize"]], "casefold() (internaljobstatusenum method)": [[4, "qcportal.internal_jobs.models.InternalJobStatusEnum.casefold"]], "center() (internaljobstatusenum method)": [[4, "qcportal.internal_jobs.models.InternalJobStatusEnum.center"]], "complete (internaljobstatusenum attribute)": [[4, "qcportal.internal_jobs.models.InternalJobStatusEnum.complete"]], "count() (internaljobstatusenum method)": [[4, "qcportal.internal_jobs.models.InternalJobStatusEnum.count"]], "cursor 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"qcportal.internal_jobs.models.InternalJobStatusEnum.format"]], "format_map() (internaljobstatusenum method)": [[4, "qcportal.internal_jobs.models.InternalJobStatusEnum.format_map"]], "function (internaljob attribute)": [[4, "qcportal.internal_jobs.models.InternalJob.function"]], "id (internaljob attribute)": [[4, "qcportal.internal_jobs.models.InternalJob.id"]], "include (internaljobqueryfilters attribute)": [[4, "qcportal.internal_jobs.models.InternalJobQueryFilters.include"]], "index() (internaljobstatusenum method)": [[4, "qcportal.internal_jobs.models.InternalJobStatusEnum.index"]], "isalnum() (internaljobstatusenum method)": [[4, "qcportal.internal_jobs.models.InternalJobStatusEnum.isalnum"]], "isalpha() (internaljobstatusenum method)": [[4, "qcportal.internal_jobs.models.InternalJobStatusEnum.isalpha"]], "isascii() (internaljobstatusenum method)": [[4, "qcportal.internal_jobs.models.InternalJobStatusEnum.isascii"]], "isdecimal() (internaljobstatusenum method)": [[4, "qcportal.internal_jobs.models.InternalJobStatusEnum.isdecimal"]], "isdigit() (internaljobstatusenum method)": [[4, "qcportal.internal_jobs.models.InternalJobStatusEnum.isdigit"]], "isidentifier() (internaljobstatusenum method)": [[4, "qcportal.internal_jobs.models.InternalJobStatusEnum.isidentifier"]], "islower() (internaljobstatusenum method)": [[4, "qcportal.internal_jobs.models.InternalJobStatusEnum.islower"]], "isnumeric() (internaljobstatusenum method)": [[4, "qcportal.internal_jobs.models.InternalJobStatusEnum.isnumeric"]], "isprintable() (internaljobstatusenum method)": [[4, "qcportal.internal_jobs.models.InternalJobStatusEnum.isprintable"]], "isspace() (internaljobstatusenum method)": [[4, "qcportal.internal_jobs.models.InternalJobStatusEnum.isspace"]], "istitle() (internaljobstatusenum method)": [[4, "qcportal.internal_jobs.models.InternalJobStatusEnum.istitle"]], "isupper() (internaljobstatusenum method)": [[4, "qcportal.internal_jobs.models.InternalJobStatusEnum.isupper"]], "job_id (internaljobqueryfilters attribute)": [[4, "qcportal.internal_jobs.models.InternalJobQueryFilters.job_id"]], "join() (internaljobstatusenum method)": [[4, "qcportal.internal_jobs.models.InternalJobStatusEnum.join"]], "kwargs (internaljob attribute)": [[4, "qcportal.internal_jobs.models.InternalJob.kwargs"]], "last_updated (internaljob attribute)": [[4, "qcportal.internal_jobs.models.InternalJob.last_updated"]], "last_updated_after (internaljobqueryfilters attribute)": [[4, "qcportal.internal_jobs.models.InternalJobQueryFilters.last_updated_after"]], "last_updated_before (internaljobqueryfilters attribute)": [[4, "qcportal.internal_jobs.models.InternalJobQueryFilters.last_updated_before"]], "limit (internaljobqueryfilters attribute)": [[4, "qcportal.internal_jobs.models.InternalJobQueryFilters.limit"]], "ljust() (internaljobstatusenum method)": [[4, "qcportal.internal_jobs.models.InternalJobStatusEnum.ljust"]], "lower() (internaljobstatusenum method)": [[4, "qcportal.internal_jobs.models.InternalJobStatusEnum.lower"]], "lstrip() (internaljobstatusenum method)": [[4, "qcportal.internal_jobs.models.InternalJobStatusEnum.lstrip"]], "maketrans() (internaljobstatusenum static method)": [[4, "qcportal.internal_jobs.models.InternalJobStatusEnum.maketrans"]], "module": [[4, "module-qcportal.internal_jobs.models"]], "name (internaljob attribute)": [[4, "qcportal.internal_jobs.models.InternalJob.name"]], "name (internaljobqueryfilters attribute)": [[4, "qcportal.internal_jobs.models.InternalJobQueryFilters.name"]], "parse_dates() (internaljobqueryfilters class method)": [[4, "qcportal.internal_jobs.models.InternalJobQueryFilters.parse_dates"]], "partition() (internaljobstatusenum method)": [[4, "qcportal.internal_jobs.models.InternalJobStatusEnum.partition"]], "progress (internaljob attribute)": [[4, "qcportal.internal_jobs.models.InternalJob.progress"]], "qcportal.internal_jobs.models": [[4, "module-qcportal.internal_jobs.models"]], "removeprefix() (internaljobstatusenum method)": [[4, "qcportal.internal_jobs.models.InternalJobStatusEnum.removeprefix"]], "removesuffix() (internaljobstatusenum method)": [[4, "qcportal.internal_jobs.models.InternalJobStatusEnum.removesuffix"]], "replace() (internaljobstatusenum method)": [[4, "qcportal.internal_jobs.models.InternalJobStatusEnum.replace"]], "reset() (internaljobqueryiterator method)": [[4, "qcportal.internal_jobs.models.InternalJobQueryIterator.reset"]], "result (internaljob attribute)": [[4, "qcportal.internal_jobs.models.InternalJob.result"]], "rfind() (internaljobstatusenum method)": [[4, "qcportal.internal_jobs.models.InternalJobStatusEnum.rfind"]], "rindex() (internaljobstatusenum method)": [[4, "qcportal.internal_jobs.models.InternalJobStatusEnum.rindex"]], "rjust() (internaljobstatusenum method)": [[4, "qcportal.internal_jobs.models.InternalJobStatusEnum.rjust"]], "rpartition() (internaljobstatusenum method)": [[4, "qcportal.internal_jobs.models.InternalJobStatusEnum.rpartition"]], "rsplit() (internaljobstatusenum method)": [[4, "qcportal.internal_jobs.models.InternalJobStatusEnum.rsplit"]], "rstrip() (internaljobstatusenum method)": [[4, "qcportal.internal_jobs.models.InternalJobStatusEnum.rstrip"]], "runner_hostname (internaljob attribute)": [[4, "qcportal.internal_jobs.models.InternalJob.runner_hostname"]], "runner_hostname (internaljobqueryfilters attribute)": [[4, "qcportal.internal_jobs.models.InternalJobQueryFilters.runner_hostname"]], "runner_uuid (internaljob attribute)": [[4, "qcportal.internal_jobs.models.InternalJob.runner_uuid"]], "running (internaljobstatusenum attribute)": [[4, "qcportal.internal_jobs.models.InternalJobStatusEnum.running"]], "scheduled_after (internaljobqueryfilters attribute)": [[4, "qcportal.internal_jobs.models.InternalJobQueryFilters.scheduled_after"]], "scheduled_before (internaljobqueryfilters attribute)": [[4, "qcportal.internal_jobs.models.InternalJobQueryFilters.scheduled_before"]], "scheduled_date (internaljob attribute)": [[4, "qcportal.internal_jobs.models.InternalJob.scheduled_date"]], "split() (internaljobstatusenum method)": [[4, "qcportal.internal_jobs.models.InternalJobStatusEnum.split"]], "splitlines() (internaljobstatusenum method)": [[4, "qcportal.internal_jobs.models.InternalJobStatusEnum.splitlines"]], "started_date (internaljob attribute)": [[4, "qcportal.internal_jobs.models.InternalJob.started_date"]], "startswith() (internaljobstatusenum method)": [[4, "qcportal.internal_jobs.models.InternalJobStatusEnum.startswith"]], "status (internaljob attribute)": [[4, "qcportal.internal_jobs.models.InternalJob.status"]], "status (internaljobqueryfilters attribute)": [[4, "qcportal.internal_jobs.models.InternalJobQueryFilters.status"]], "strip() (internaljobstatusenum method)": [[4, "qcportal.internal_jobs.models.InternalJobStatusEnum.strip"]], "swapcase() (internaljobstatusenum method)": [[4, "qcportal.internal_jobs.models.InternalJobStatusEnum.swapcase"]], "title() (internaljobstatusenum method)": [[4, "qcportal.internal_jobs.models.InternalJobStatusEnum.title"]], "translate() (internaljobstatusenum method)": [[4, "qcportal.internal_jobs.models.InternalJobStatusEnum.translate"]], "upper() (internaljobstatusenum method)": [[4, "qcportal.internal_jobs.models.InternalJobStatusEnum.upper"]], "user (internaljob attribute)": [[4, "qcportal.internal_jobs.models.InternalJob.user"]], "user (internaljobqueryfilters attribute)": [[4, "qcportal.internal_jobs.models.InternalJobQueryFilters.user"]], "validate_lists() (internaljobqueryfilters class method)": [[4, "qcportal.internal_jobs.models.InternalJobQueryFilters.validate_lists"]], "waiting (internaljobstatusenum attribute)": [[4, "qcportal.internal_jobs.models.InternalJobStatusEnum.waiting"]], "zfill() (internaljobstatusenum method)": [[4, "qcportal.internal_jobs.models.InternalJobStatusEnum.zfill"]], "fractalsnowflake (class in qcfractal.snowflake)": [[11, "qcfractal.snowflake.FractalSnowflake"]], "await_results() (fractalsnowflake method)": [[11, "qcfractal.snowflake.FractalSnowflake.await_results"]], "client() (fractalsnowflake method)": [[11, "qcfractal.snowflake.FractalSnowflake.client"]], "get_uri() (fractalsnowflake method)": [[11, "qcfractal.snowflake.FractalSnowflake.get_uri"]], "start() (fractalsnowflake method)": [[11, "qcfractal.snowflake.FractalSnowflake.start"]], "stop() (fractalsnowflake method)": [[11, "qcfractal.snowflake.FractalSnowflake.stop"]], "wait_for_api() (fractalsnowflake method)": [[11, "qcfractal.snowflake.FractalSnowflake.wait_for_api"]], "dependencies (recordservice attribute)": [[12, "qcportal.record_models.RecordService.dependencies"]], "find_existing (recordservice attribute)": [[12, "qcportal.record_models.RecordService.find_existing"]], "function (recordtask attribute)": [[12, "qcportal.record_models.RecordTask.function"]], "function_kwargs (recordtask property)": [[12, "qcportal.record_models.RecordTask.function_kwargs"]], "function_kwargs_compressed (recordtask attribute)": [[12, "qcportal.record_models.RecordTask.function_kwargs_compressed"]], "id (recordservice attribute)": [[12, "qcportal.record_models.RecordService.id"]], "id (recordtask attribute)": [[12, "qcportal.record_models.RecordTask.id"]], "priority (recordservice attribute)": [[12, "qcportal.record_models.RecordService.priority"]], "priority (recordtask attribute)": [[12, "qcportal.record_models.RecordTask.priority"]], "record_id (recordservice attribute)": [[12, "qcportal.record_models.RecordService.record_id"]], "record_id (recordtask attribute)": [[12, "qcportal.record_models.RecordTask.record_id"]], "required_programs (recordtask attribute)": [[12, "qcportal.record_models.RecordTask.required_programs"]], "service_state (recordservice attribute)": [[12, "qcportal.record_models.RecordService.service_state"]], "tag (recordservice attribute)": [[12, "qcportal.record_models.RecordService.tag"]], "tag (recordtask attribute)": [[12, "qcportal.record_models.RecordTask.tag"]], "deletemetadata (class in qcportal.metadata_models)": [[22, "qcportal.metadata_models.DeleteMetadata"]], "insertmetadata (class in qcportal.metadata_models)": [[22, "qcportal.metadata_models.InsertMetadata"]], "taskreturnmetadata (class in qcportal.metadata_models)": [[22, "qcportal.metadata_models.TaskReturnMetadata"]], "updatemetadata (class in qcportal.metadata_models)": [[22, "qcportal.metadata_models.UpdateMetadata"]], "accepted_ids (taskreturnmetadata attribute)": [[22, "qcportal.metadata_models.TaskReturnMetadata.accepted_ids"]], "check_all_indices() (deletemetadata class method)": [[22, "qcportal.metadata_models.DeleteMetadata.check_all_indices"]], "check_all_indices() (insertmetadata class method)": [[22, "qcportal.metadata_models.InsertMetadata.check_all_indices"]], "check_all_indices() (updatemetadata class method)": [[22, "qcportal.metadata_models.UpdateMetadata.check_all_indices"]], "deleted_idx (deletemetadata attribute)": [[22, "qcportal.metadata_models.DeleteMetadata.deleted_idx"]], "dict() (deletemetadata method)": [[22, "qcportal.metadata_models.DeleteMetadata.dict"]], "dict() (insertmetadata method)": [[22, "qcportal.metadata_models.InsertMetadata.dict"]], "dict() (taskreturnmetadata method)": [[22, "qcportal.metadata_models.TaskReturnMetadata.dict"]], "dict() (updatemetadata method)": [[22, "qcportal.metadata_models.UpdateMetadata.dict"]], "error_description (deletemetadata attribute)": [[22, "qcportal.metadata_models.DeleteMetadata.error_description"]], "error_description (insertmetadata attribute)": [[22, "qcportal.metadata_models.InsertMetadata.error_description"]], "error_description (taskreturnmetadata attribute)": [[22, "qcportal.metadata_models.TaskReturnMetadata.error_description"]], "error_description (updatemetadata attribute)": [[22, "qcportal.metadata_models.UpdateMetadata.error_description"]], "error_idx (deletemetadata property)": [[22, "qcportal.metadata_models.DeleteMetadata.error_idx"]], "error_idx (insertmetadata property)": [[22, "qcportal.metadata_models.InsertMetadata.error_idx"]], "error_idx (updatemetadata property)": [[22, "qcportal.metadata_models.UpdateMetadata.error_idx"]], "error_string (deletemetadata property)": [[22, "qcportal.metadata_models.DeleteMetadata.error_string"]], "error_string (insertmetadata property)": [[22, "qcportal.metadata_models.InsertMetadata.error_string"]], "error_string (taskreturnmetadata property)": [[22, "qcportal.metadata_models.TaskReturnMetadata.error_string"]], "error_string (updatemetadata property)": [[22, "qcportal.metadata_models.UpdateMetadata.error_string"]], "errors (deletemetadata attribute)": [[22, "qcportal.metadata_models.DeleteMetadata.errors"]], "errors (insertmetadata attribute)": [[22, "qcportal.metadata_models.InsertMetadata.errors"]], "errors 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@@ -40,7 +40,7 @@ - + diff --git a/user_guide/datasets.html b/user_guide/datasets.html index e9cf72f99..411c4e86f 100644 --- a/user_guide/datasets.html +++ b/user_guide/datasets.html @@ -8,7 +8,7 @@ - Using datasets — QCArchive 0.51.post37+g1ca10b91 documentation + Using datasets — QCArchive 0.52.post2+g3bc8ee9b documentation @@ -40,7 +40,7 @@ - + diff --git a/user_guide/index.html b/user_guide/index.html index de543c1f3..02fb7f8ae 100644 --- a/user_guide/index.html +++ b/user_guide/index.html @@ -8,7 +8,7 @@ - QCArchive User Guide — QCArchive 0.51.post37+g1ca10b91 documentation + QCArchive User Guide — QCArchive 0.52.post2+g3bc8ee9b documentation @@ -40,7 +40,7 @@ - + diff --git a/user_guide/metadata.html b/user_guide/metadata.html index 960a64f3d..a6777d886 100644 --- a/user_guide/metadata.html +++ b/user_guide/metadata.html @@ -8,7 +8,7 @@ - Interpreting metadata — QCArchive 0.51.post37+g1ca10b91 documentation + Interpreting metadata — QCArchive 0.52.post2+g3bc8ee9b documentation @@ -40,7 +40,7 @@ - + diff --git a/user_guide/molecule.html b/user_guide/molecule.html index 36c67ba1a..1c8a50cf7 100644 --- a/user_guide/molecule.html +++ b/user_guide/molecule.html @@ -8,7 +8,7 @@ - Molecules — QCArchive 0.51.post37+g1ca10b91 documentation + Molecules — QCArchive 0.52.post2+g3bc8ee9b documentation @@ -40,7 +40,7 @@ - + diff --git a/user_guide/qcportal_reference.html b/user_guide/qcportal_reference.html index 2cf731a4b..31edbcfb2 100644 --- a/user_guide/qcportal_reference.html +++ b/user_guide/qcportal_reference.html @@ -8,7 +8,7 @@ - QCPortal API Reference — QCArchive 0.51.post37+g1ca10b91 documentation + QCPortal API Reference — QCArchive 0.52.post2+g3bc8ee9b documentation @@ -40,7 +40,7 @@ - + diff --git a/user_guide/query_iterators.html b/user_guide/query_iterators.html index c2c969eab..63c851c36 100644 --- a/user_guide/query_iterators.html +++ b/user_guide/query_iterators.html @@ -8,7 +8,7 @@ - Query Iterators — QCArchive 0.51.post37+g1ca10b91 documentation + Query 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b/user_guide/record_submission.html @@ -8,7 +8,7 @@ - Submitting computations — QCArchive 0.51.post37+g1ca10b91 documentation + Submitting computations — QCArchive 0.52.post2+g3bc8ee9b documentation @@ -40,7 +40,7 @@ - + diff --git a/user_guide/records/base.html b/user_guide/records/base.html index 5e5966f1c..97ace5c62 100644 --- a/user_guide/records/base.html +++ b/user_guide/records/base.html @@ -8,7 +8,7 @@ - Base Record — QCArchive 0.51.post37+g1ca10b91 documentation + Base Record — QCArchive 0.52.post2+g3bc8ee9b documentation @@ -40,7 +40,7 @@ - + diff --git a/user_guide/records/gridoptimization.html b/user_guide/records/gridoptimization.html index 8c00f1d98..ee052c5d0 100644 --- a/user_guide/records/gridoptimization.html +++ b/user_guide/records/gridoptimization.html @@ -8,7 +8,7 @@ - Gridoptimization calculations — QCArchive 0.51.post37+g1ca10b91 documentation + Gridoptimization calculations — QCArchive 0.52.post2+g3bc8ee9b documentation @@ -40,7 +40,7 @@ - + diff --git a/user_guide/records/index.html b/user_guide/records/index.html index c3ed9e528..94452a079 100644 --- a/user_guide/records/index.html +++ b/user_guide/records/index.html @@ -8,7 +8,7 @@ - Computation Types — QCArchive 0.51.post37+g1ca10b91 documentation + Computation Types — QCArchive 0.52.post2+g3bc8ee9b documentation @@ -40,7 +40,7 @@ - + diff --git a/user_guide/records/manybody.html b/user_guide/records/manybody.html index cf85139bc..c87a1abb5 100644 --- a/user_guide/records/manybody.html +++ b/user_guide/records/manybody.html @@ -8,7 +8,7 @@ - Manybody calculations — QCArchive 0.51.post37+g1ca10b91 documentation + Manybody calculations — QCArchive 0.52.post2+g3bc8ee9b documentation @@ -40,7 +40,7 @@ - + diff --git a/user_guide/records/neb.html b/user_guide/records/neb.html index 2a610e131..05b35ad57 100644 --- a/user_guide/records/neb.html +++ b/user_guide/records/neb.html @@ -8,7 +8,7 @@ - NEB calculations — QCArchive 0.51.post37+g1ca10b91 documentation + NEB calculations — QCArchive 0.52.post2+g3bc8ee9b documentation @@ -40,7 +40,7 @@ - + diff --git a/user_guide/records/optimization.html b/user_guide/records/optimization.html index 012834a44..725e64311 100644 --- a/user_guide/records/optimization.html +++ b/user_guide/records/optimization.html @@ -8,7 +8,7 @@ - Optimization calculations — QCArchive 0.51.post37+g1ca10b91 documentation + Optimization calculations — QCArchive 0.52.post2+g3bc8ee9b documentation @@ -40,7 +40,7 @@ - + diff --git a/user_guide/records/reaction.html b/user_guide/records/reaction.html index 20a2ddffc..fed70d7ae 100644 --- a/user_guide/records/reaction.html +++ b/user_guide/records/reaction.html @@ -8,7 +8,7 @@ - Reaction calculations — QCArchive 0.51.post37+g1ca10b91 documentation + Reaction calculations — QCArchive 0.52.post2+g3bc8ee9b documentation @@ -40,7 +40,7 @@ - + diff --git a/user_guide/records/singlepoint.html b/user_guide/records/singlepoint.html index 694f813c0..c1e7252b9 100644 --- a/user_guide/records/singlepoint.html +++ b/user_guide/records/singlepoint.html @@ -8,7 +8,7 @@ - Singlepoint calculations — QCArchive 0.51.post37+g1ca10b91 documentation + Singlepoint calculations — QCArchive 0.52.post2+g3bc8ee9b documentation @@ -40,7 +40,7 @@ - + diff --git a/user_guide/records/torsiondrive.html b/user_guide/records/torsiondrive.html index 0d067e238..c2c9e7cc1 100644 --- a/user_guide/records/torsiondrive.html +++ b/user_guide/records/torsiondrive.html @@ -8,7 +8,7 @@ - Torsiondrive calculations — QCArchive 0.51.post37+g1ca10b91 documentation + Torsiondrive calculations — QCArchive 0.52.post2+g3bc8ee9b documentation @@ -40,7 +40,7 @@ - + diff --git a/web_api/index.html b/web_api/index.html index 9eafb648f..6e881e1b4 100644 --- a/web_api/index.html +++ b/web_api/index.html @@ -8,7 +8,7 @@ - Web API Reference — QCArchive 0.51.post37+g1ca10b91 documentation + Web API Reference — QCArchive 0.52.post2+g3bc8ee9b documentation @@ -40,7 +40,7 @@ - +