diff --git a/.readthedocs.yaml b/.readthedocs.yaml new file mode 100644 index 00000000..9d2b36cc --- /dev/null +++ b/.readthedocs.yaml @@ -0,0 +1,21 @@ +version: 2 + +build: + os: ubuntu-20.04 + tools: + python: "mambaforge-4.10" + +python: + install: + - method: pip + path: . + +conda: + environment: devtools/conda-envs/docs.yaml + +sphinx: + configuration: docs/conf.py + fail_on_warning: false + +formats: +- pdf diff --git a/.readthedocs.yml b/.readthedocs.yml deleted file mode 100644 index 6bfaa9bb..00000000 --- a/.readthedocs.yml +++ /dev/null @@ -1,14 +0,0 @@ -# .readthedocs.yml - -version: 2 -build: - os: ubuntu-20.04 - tools: - python: mambaforge-4.10 - -# Build PDF in addition to default HTML and JSON -formats: - - pdf - -conda: - environment: devtools/conda-envs/docs.yaml \ No newline at end of file diff --git a/devtools/conda-envs/docs.yaml b/devtools/conda-envs/docs.yaml index cc98450b..253dbbb2 100644 --- a/devtools/conda-envs/docs.yaml +++ b/devtools/conda-envs/docs.yaml @@ -13,7 +13,7 @@ dependencies: - setuptools # Sphinx specific - - sphinx >=4.4,<5.0 + - sphinx =6 - nbsphinx - nbsphinx-link - sphinx_rtd_theme diff --git a/docs/api.rst b/docs/api.rst index c285a1c3..09027b9a 100644 --- a/docs/api.rst +++ b/docs/api.rst @@ -6,7 +6,7 @@ Below is an outline of the API for ``openff-qcsubmit``. See the examples for det .. warning:: The ``openff-qcsubmit`` package is still pre-alpha, so the API is still in flux. Datasets --------- +"""""""" .. currentmodule:: openff.qcsubmit.datasets .. autosummary:: @@ -21,8 +21,6 @@ Datasets TorsionDriveEntry FilterEntry -.. _factories: - Factories """"""""" @@ -65,7 +63,7 @@ Constraints PositionConstraintSet Results -------- +""""""" .. currentmodule:: openff.qcsubmit.results .. autosummary:: @@ -79,8 +77,8 @@ Results TorsionDriveResult TorsionDriveResultCollection -Filters -""""""" +Results Filters +""""""""""""""" .. currentmodule:: openff.qcsubmit.results.filters .. autosummary:: @@ -89,8 +87,6 @@ Filters ResultFilter CMILESResultFilter - ResultRecordFilter - ResultRecordGroupFilter SMILESFilter SMARTSFilter ChargeFilter @@ -103,25 +99,9 @@ Filters ConformerRMSDFilter MinimumConformersFilter -Caching -""""""" - -.. currentmodule:: openff.qcsubmit.results.caching -.. autosummary:: - :nosignatures: - :toctree: api/generated/ - - clear_results_caches - batched_indices - cached_fractal_client - cached_query_procedures - cached_query_molecules - cached_query_basic_results - cached_query_optimization_results - cached_query_torsion_drive_results Workflow Components -------------------- +""""""""""""""""""" .. currentmodule:: openff.qcsubmit.workflow_components .. autosummary:: @@ -183,7 +163,7 @@ State Enumeration ScanEnumerator Workflow Utilities -""""" +"""""""""""""""""" .. currentmodule:: openff.qcsubmit.workflow_components .. autosummary:: @@ -201,7 +181,7 @@ Workflow Utilities TorsionIndexer Common Structures ------------------ +""""""""""""""""" .. currentmodule:: openff.qcsubmit.common_structures .. autosummary:: @@ -216,14 +196,13 @@ Common Structures QCSpec QCSpecificationHandler IndexCleaner - ClientHandler Metadata MoleculeAttributes SCFProperties CommonBase Utilities ---------- +""""""""" .. currentmodule:: openff.qcsubmit.utils .. autosummary:: @@ -234,7 +213,7 @@ Utilities portal_client_manager Exceptions ----------- +"""""""""" .. currentmodule:: openff.qcsubmit.exceptions .. autosummary:: diff --git a/docs/conf.py b/docs/conf.py index 872e6c41..3abd7bf6 100644 --- a/docs/conf.py +++ b/docs/conf.py @@ -15,6 +15,8 @@ import os import sys +import openff.qcsubmit + sys.path.insert(0, os.path.abspath(os.pardir)) @@ -25,9 +27,9 @@ author = "Open Force Field Consortium" # The short X.Y version -version = "" +version = openff.qcsubmit.__version__ # The full version, including alpha/beta/rc tags -release = "" +release = openff.qcsubmit.__version__ # -- General configuration --------------------------------------------------- @@ -100,11 +102,12 @@ "https://open-forcefield-toolkit.readthedocs.io/en/latest/", None, ), - "qcportal": ("http://docs.qcarchive.molssi.org/projects/qcportal/en/latest/", None), - "qcelemental": ( - "http://docs.qcarchive.molssi.org/projects/qcelemental/en/latest/", - None, - ), + # Broken + # "qcportal": ("http://docs.qcarchive.molssi.org/projects/qcportal/en/latest/", None), + # "qcelemental": ( + # "http://docs.qcarchive.molssi.org/projects/qcelemental/en/latest/", + # None, + # ), "openff.docs": ( "https://docs.openforcefield.org/en/latest/", None,