mcpy-gcmc 1.5.0__py3-none-any.whl

mcpy/__init__.py

@@ -0,0 +1,12 @@
+import logging
+from importlib.metadata import PackageNotFoundError, version
+
+try:
+    __version__ = version('mcpy-gcmc')
+except PackageNotFoundError:  # not installed, e.g. run from a source checkout
+    __version__ = '0.0.0.unknown'
+
+# Library convention: attach a NullHandler to the top-level package logger so
+# importing mcpy has no side effects on the host application's logging config.
+# Users opt in to logging via mcpy.utils.logging.configure(...).
+logging.getLogger(__name__).addHandler(logging.NullHandler())

mcpy/calculators/__init__.py

@@ -0,0 +1,24 @@
+from .base_calculator import BaseCalculator
+
+# The backend calculators import lazily (PEP 562): mace-torch and nvalchemi
+# pull in torch, which costs seconds and, in a misconfigured env, kills the
+# process with SIGBUS. Accessing one without its backend raises the real
+# ImportError (install with: pip install -e .[mace] or .[alchemi]).
+_LAZY = {
+    'MACE_F_Calculator': 'mace_f_calculator',
+    'AlchemiCalculator': 'alchemi',
+    'AlchemiFCalculator': 'alchemi',
+}
+
+__all__ = ['BaseCalculator', *_LAZY]
+
+
+def __getattr__(name):
+    if name in _LAZY:
+        from importlib import import_module
+        return getattr(import_module(f'.{_LAZY[name]}', __name__), name)
+    raise AttributeError(f'module {__name__!r} has no attribute {name!r}')
+
+
+def __dir__():
+    return sorted({*globals(), *__all__})