add api docs

.github/workflows/build_doc.sh

@@ -1,8 +1,12 @@
 #!/usr/bin/env bash
-export PYTHONPATH=$(pwd):$PYTHONPATH
+pip install pyscfad
 
 cd doc
+
 pip install -r requirements.txt
+
+./scripts/gendoc.sh
+
 python make.py html
 
 touch build/html/.nojekyll

doc/scripts/gendoc.sh

@@ -0,0 +1,11 @@
+#!/bin/bash
+
+# Get PySCF path
+PYSCFAD_PATH=$(python -c "import pyscfad; print(pyscfad.__path__[0])")
+
+# Run sphinx
+DESTINATION=source/api_reference/apidoc
+LOGFILE=_api_docs.log
+
+mkdir -p $DESTINATION
+sphinx-apidoc -d 1 -T -e -f -o $DESTINATION $PYSCFAD_PATH "test" > ${LOGFILE}

doc/source/api_reference/index.rst

@@ -3,3 +3,8 @@
 =============
 API reference
 =============
+
+.. toctree::
+   :maxdepth: 1
+
+   apidoc/pyscfad

doc/source/conf.py

@@ -10,16 +10,15 @@
 import warnings
 import inspect
 
-import pyscfad
-
-project = 'PySCFAD'
-copyright = '2021-2024, Xing Zhang'
-author = 'Xing Zhang'
+project = "pyscfad"
+copyright = "2021-2024, Xing Zhang"
+author = "Xing Zhang"
 
+import pyscfad
 version = str(pyscfad.__version__)
 release = version
 
-language = 'en'
+language = "en"
 
 # -- General configuration ---------------------------------------------------
 # https://www.sphinx-doc.org/en/master/usage/configuration.html#general-configuration
@@ -45,16 +44,25 @@
     "sphinxemoji.sphinxemoji", # emoji
 ]
 
-templates_path = ['_templates']
+templates_path = ["_templates"]
 source_suffix = [".rst"]
 source_encoding = "utf-8"
 master_doc = "index"
 exclude_patterns = []
 
+autosummary_generate = True
+autodoc_typehints = "none"
+
+numpydoc_show_class_members = False
+numpydoc_show_inherited_class_members = False
+numpydoc_attributes_as_param_list = False
+
+pygments_style = "sphinx"
+
 # -- Options for HTML output -------------------------------------------------
 # https://www.sphinx-doc.org/en/master/usage/configuration.html#options-for-html-output
 
-html_theme = 'pydata_sphinx_theme'
+html_theme = "pydata_sphinx_theme"
 html_logo = "_static/pyscfad_logo.svg"
 html_favicon = "_static/pyscfad_logo.svg"
 html_sourcelink_suffix = ""
@@ -67,7 +75,7 @@
     "doc_path": "doc/source",
 }
 
-html_static_path = ['_static']
+html_static_path = ["_static"]
 #html_css_files = ["css/pyscfad.css"]
 html_js_files = ["custom-icon.js"]
 
@@ -155,3 +163,19 @@ def linkcode_resolve(domain, info) -> str | None:
         f"https://github.com/fishjojo/pyscfad/blob/"
         f"v{pyscfad.__version__}/pyscfad/{fn}{linespec}"
     )
+
+def rstjinja(app, docname, source) -> None:
+    """
+    Render our pages as a jinja template for fancy templating goodness.
+    """
+    # https://www.ericholscher.com/blog/2016/jul/25/integrating-jinja-rst-sphinx/
+    # Make sure we're outputting HTML
+    if app.builder.format != "html":
+        return
+    src = source[0]
+    rendered = app.builder.templates.render_string(src, app.config.html_context)
+    source[0] = rendered
+
+
+def setup(app) -> None:
+    app.connect("source-read", rstjinja)