jxc-python 0.1.2__tar.gz → 0.1.3__tar.gz

{jxc_python-0.1.2 → jxc_python-0.1.3}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: jxc-python
-Version: 0.1.2
+Version: 0.1.3
 Summary: JAX-based exchange-correlation functionals library
 Requires-Python: <3.14,>=3.11
 Requires-Dist: wheel>=0.37.0

{jxc_python-0.1.2 → jxc_python-0.1.3}/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 pylibxc7 + jxc (default python version 3.13)
+# create venv, build and install both pylibxc + 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 `pylibxc7` and `jxc` wheels into the selected `uv`
+install the freshly built `pylibxc` 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.

jxc_python-0.1.3/jxc/_libxc/__init__.py

@@ -0,0 +1,14 @@
+"""
+Lightweight LibXC bindings vendored into JXC.
+
+We keep this package minimal to avoid circular imports:
+
+- ``core``: ctypes-loaded LibXC shared library (bundled with the wheel)
+
+Callers should import ``LibXCFunctional`` and ``util`` directly from
+``jxc._libxc.functional`` and ``jxc._libxc.util``.
+"""
+
+from .core import core, get_core_path  # noqa: F401
+
+__all__ = ["core", "get_core_path"]

jxc_python-0.1.3/jxc/_libxc/core.py

@@ -0,0 +1,34 @@
+"""
+Minimal LibXC loader used by JXC.
+
+This module is intentionally self-contained and only looks for the
+LibXC shared library next to this file (bundled into the jxc wheel).
+"""
+
+import ctypes
+from pathlib import Path
+
+import numpy as np
+
+core = None
+__libxc_path: str | None = None
+
+_HERE = Path(__file__).resolve().parent
+
+for _name in ("libxc.so", "libxc.dylib"):
+    candidate = _HERE / _name
+    if candidate.is_file():
+        __libxc_path = str(candidate)
+        core = np.ctypeslib.load_library("libxc", str(_HERE))
+        break
+
+if core is None or __libxc_path is None:
+    raise ImportError(
+        "Bundled LibXC shared library not found in jxc._libxc. "
+        "This build of jxc is incomplete; expected libxc.so next to core.py."
+    )
+
+
+def get_core_path() -> str:
+    """Return the absolute path of the loaded LibXC shared object."""
+    return __libxc_path

jxc_python-0.1.3/jxc/_libxc/flags.py

@@ -0,0 +1,46 @@
+"""
+A port of the LibXC internal flags to Python. Header defines must be physically copied.
+"""
+
+XC_UNPOLARIZED = 1
+XC_POLARIZED = 2
+
+XC_NON_RELATIVISTIC = 0
+XC_RELATIVISTIC = 1
+
+XC_EXCHANGE = 0
+XC_CORRELATION = 1
+XC_EXCHANGE_CORRELATION = 2
+XC_KINETIC = 3
+
+XC_FAMILY_UNKNOWN = -1
+XC_FAMILY_LDA = 1
+XC_FAMILY_GGA = 2
+XC_FAMILY_MGGA = 4
+XC_FAMILY_LCA = 8
+XC_FAMILY_OEP = 16
+XC_FAMILY_HYB_GGA = 32
+XC_FAMILY_HYB_MGGA = 64
+XC_FAMILY_HYB_LDA = 128
+
+XC_FLAGS_HAVE_EXC = (1 << 0)  # = 1
+XC_FLAGS_HAVE_VXC = (1 << 1)  # = 2
+XC_FLAGS_HAVE_FXC = (1 << 2)  # = 4
+XC_FLAGS_HAVE_KXC = (1 << 3)  # = 8
+XC_FLAGS_HAVE_LXC = (1 << 4)  # = 16
+XC_FLAGS_HAVE_ALL = 31 # The most common case
+XC_FLAGS_1D = (1 << 5)  # = 32
+XC_FLAGS_2D = (1 << 6)  # = 64
+XC_FLAGS_3D = (1 << 7)  # = 128
+XC_FLAGS_HYB_CAM = (1 << 8)  # = 256
+XC_FLAGS_HYB_CAMY = (1 << 9)  # = 512
+XC_FLAGS_VV10 = (1 << 10)  #  1024
+XC_FLAGS_HYB_LC = (1 << 11)  #  2048
+XC_FLAGS_HYB_LCY = (1 << 12)  #  4096
+XC_FLAGS_STABLE = (1 << 13)  #  8192
+XC_FLAGS_DEVELOPMENT = (1 << 14)  # 16384
+XC_FLAGS_NEEDS_LAPLACIAN = (1 << 15)  # 32768
+XC_FLAGS_NEEDS_TAU = (1 << 16) # 65536
+XC_FLAGS_ENFORCE_FHC = (1 << 17) # 131072
+
+XC_MAX_REFERENCES = 5