jxc-python 0.1.0__tar.gz → 0.1.1__tar.gz

{jxc_python-0.1.0 → jxc_python-0.1.1}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: jxc-python
-Version: 0.1.0
+Version: 0.1.1
 Summary: JAX-based exchange-correlation functionals library
 Requires-Python: <3.14,>=3.11
 Requires-Dist: wheel>=0.37.0

{jxc_python-0.1.0 → jxc_python-0.1.1}/README.md

@@ -200,7 +200,7 @@ All commands below assume you are inside `projects/jxc/`. The repository uses
 build steps with `uv run` instead of activating the virtualenv.
 
 ```bash
-# create venv, build and install both pylibxc + jxc (default python version 3.13)
+# create venv, build and install both pylibxc3 + jxc (default python version 3.13)
 make install
 
 # switch to python 3.12
@@ -217,7 +217,7 @@ make help
 regenerates the helper glue, builds (or reuses) the LibXC core under
 `.libxc-core/`, compiles the pybind11 helper against that installation, bundles
 the Python sources, and drops a wheel into `dist/`. Use `make install` to
-install the freshly built `pylibxc` and `jxc` wheels into the selected `uv`
+install the freshly built `pylibxc3` and `jxc` wheels into the selected `uv`
 environment. The first phase (`scripts/build_libxc_core.sh`) only
 runs when `.libxc-core` is absent; subsequent builds for new Python versions
 reuse the same C artifacts.
@@ -232,19 +232,19 @@ The Julia package now lives under `projects/jxc/JXC.jl`.
 
 > **Heads-up:** `JXC.get_params` defers to the Python helper via
 > [PythonCall.jl](https://github.com/JuliaPy/PythonCall.jl). Build the helper
-> (`make build-wheel` / `make install`) so that `pylibxc` and the `jxc.helper`
+> (`make build-wheel` / `make install`) so that `pylibxc3` and the `jxc.helper`
 > extension are importable, or point Julia at your existing virtualenv with
 > `JULIA_CONDAPKG_BACKEND=Null JULIA_PYTHONCALL_EXE=@venv julia --project`.
 > If those prerequisites are missing, the Julia API will fall back to a minimal
 > parameter stub and emit a warning.
 
 > Use `make sync-julia-wheels` (and optionally `PYVER=3.12 make sync-julia-wheels`)
-> to copy freshly built `pylibxc`/`jxc` wheels, the matching helper, and a cached
+> to copy freshly built `pylibxc3`/`jxc` wheels, the matching helper, and a cached
 > NumPy wheel into `JXC.jl/python_wheels`. Run `make package-julia` to produce a
 > tarball under `artifacts/` that GitHub Actions can publish as the Julia bundle.
 
 If you are preparing a distributable Julia package, run `make sync-julia-wheels`
-after building so the latest `pylibxc`/`jxc` wheels are copied into
+after building so the latest `pylibxc3`/`jxc` wheels are copied into
 `JXC.jl/python_wheels/`. The Julia runtime will install from that cache on first
 use when the helper is absent.
 

{jxc_python-0.1.0 → jxc_python-0.1.1}/jxc/get_params.py

@@ -266,14 +266,32 @@ XC_UNPOLARIZED = 0
 XC_POLARIZED = 1
 
 
+def _import_pylibxc():
+  """Load the LibXC Python bindings module.
+
+  The distribution published to PyPI will be named ``pylibxc3``, but it
+  exposes the importable module ``pylibxc`` (matching the upstream
+  LibXC project). For local development, users may also have installed
+  a legacy ``pylibxc`` build directly.
+  """
+  try:
+    import pylibxc  # type: ignore[import-not-found]
+    return pylibxc
+  except Exception as e:
+    raise RuntimeError(
+      "The 'pylibxc' module is required to allocate LibXC functionals. "
+      "Install it via the 'pylibxc3' wheels on PyPI or a local build."
+    ) from e
+
+
 def list_functionals() -> list[str]:
   """Return all LibXC functional names known to JXC.
 
   This is a lightweight convenience wrapper around LibXC's registry:
 
-  - If :mod:`pylibxc` is available, we return the list from
+  - If :mod:`pylibxc3` or :mod:`pylibxc` is available, we return the list from
     ``pylibxc.util.xc_available_functional_names()``, sorted.
-  - If :mod:`pylibxc` is not available, we fall back to scanning the
+  - If neither binding is available, we fall back to scanning the
     ``jxc.functionals`` package for generated Maple modules.
 
   Returns:
@@ -281,8 +299,7 @@ def list_functionals() -> list[str]:
     ``\"gga_x_pbe\"``, ``\"hyb_gga_xc_b3lyp\"``).
   """
   try:
-    import pylibxc
-
+    pylibxc = _import_pylibxc()
     return sorted(pylibxc.util.xc_available_functional_names())
   except Exception:
     # Minimal, best-effort fallback based on generated modules.
@@ -348,10 +365,11 @@ def get_params(name, polarized, *ext_params, _visited=None):
   if name in _M06_PARAM_SETS:
     return _build_m06_variant(name, polarized, _visited)
   try:
-    import pylibxc
+    pylibxc = _import_pylibxc()
   except Exception as e:
     raise RuntimeError(
-      "pylibxc is required to allocate LibXC functionals"
+      "The 'pylibxc' module is required to allocate LibXC functionals. "
+      "Install it via the 'pylibxc3' wheels on PyPI or a local build."
     ) from e
   try:
     from . import helper as _helper

{jxc_python-0.1.0 → jxc_python-0.1.1}/jxc_python.egg-info/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: jxc-python
-Version: 0.1.0
+Version: 0.1.1
 Summary: JAX-based exchange-correlation functionals library
 Requires-Python: <3.14,>=3.11
 Requires-Dist: wheel>=0.37.0

{jxc_python-0.1.0 → jxc_python-0.1.1}/pyproject.toml

@@ -1,6 +1,6 @@
 [project]
 name = "jxc-python"
-version = "0.1.0"
+version = "0.1.1"
 description = "JAX-based exchange-correlation functionals library"
 requires-python = ">=3.11,<3.14"
 dependencies = [