Merge pull request #167 from tberkel/misc-cleanup

Cleanup roadmap and proposals

Author: tberkel

source/conf.py

@@ -142,6 +142,7 @@
         "globaltoc_collapse": True,
         "master_doc": False,
         "heroes": {"index": "The Python-based Simulations of Chemistry Framework"},
+        "show_prev_next": False,
         "nav_links": [
             {"href": "index", "title": "Home", "internal": True},
             #{"href": "overview", "title": "Overview", "internal": True},
@@ -188,6 +189,7 @@
         "secondary_sidebar_items": {
             "**": ["page-toc", "edit-this-page"],
         },
+        "show_prev_next": False,
         # "navbar_align": "left",
     }
 

source/contributor/api-v3.rst

@@ -1,6 +1,10 @@
 # Contributor Guide 
 
-A more complete Contributor Guide and planned tasks for PySCF for the future.
+A more complete Contributor Guide is planned for the future.  In the meantime,
+if you are interested in contributing to PySCF, please open an
+[Issue](https://github.com/pyscf/pyscf/issues) on GitHub (including bug
+reports, feature requests, and unexpected behaviors) or start a
+[Discussion](https://github.com/pyscf/pyscf/discussions).
 
 ```{toctree}
 :caption: Style guide
@@ -10,10 +14,11 @@ code-standard
 ```
 
 ```{toctree}
-:caption: API change proposals
+:caption: Roadmap
 :maxdepth: 1
 
-api-v3.rst
+roadmap
+proposals
 ```
 
 ```{toctree}

source/contributor/index.md

@@ -0,0 +1,9 @@
+# Proposals
+
+```{toctree}
+:maxdepth: 1
+
+proposals/tagged-nparray
+proposals/np-interface
+proposals/cpp-extensions
+```

source/contributor/proposals.md

@@ -0,0 +1 @@
+# Allowing extensions written in C++

source/contributor/proposals/cpp-extensions.md

@@ -0,0 +1,12 @@
+# Introducing a universal NumPy interface for various NumPy-compatible libraries
+
+A general NumPy wrapper can be developed in PySCF to provide a universal interface
+to access NumPy functions. This interface would enable automatic switching to
+`jax.numpy` or `torch` functions depending on the runtime context.
+
+This interface can be imported as
+
+```python
+import pyscf.numpy as fnp
+```
+

source/contributor/proposals/np-interface.md

@@ -0,0 +1,7 @@
+# Removing TaggedNPArray
+
+## Passing additional keyword arguments
+
+## Returning multiple values instead of the TaggedNPArray
+
+## Global configuration to control the return style

source/contributor/proposals/tagged-nparray.md

@@ -0,0 +1,3 @@
+# Current roadmap
+
+This page provides a high-level roadmap for the current status and future development of PySCF.