Merge pull request #246 from SCM-NV/template

ENH: Ensure that the qmflows templates are always copied

.github/workflows/pythonapp.yml

@@ -11,7 +11,7 @@ jobs:
       fail-fast: false
       matrix:
         os:  [macos-latest, ubuntu-latest]
-        version: [3.6, 3.7, 3.8, 3.9]
+        version: [3.7, 3.8, 3.9]
 
     steps:
     - uses: actions/checkout@v2

setup.py

@@ -58,9 +58,9 @@ def readme():
         "qmflows": ['data/dictionaries/*yaml',
                     'py.typed']
     },
+    python_requires='>=3.7',
     classifiers=[
         'Intended Audience :: Science/Research',
-        'Programming Language :: Python :: 3.6',
         'Programming Language :: Python :: 3.7',
         'Programming Language :: Python :: 3.8',
         'Programming Language :: Python :: 3.9',

src/qmflows/__init__.py

@@ -1,5 +1,7 @@
 """QMFlows API."""
 
+from __future__ import annotations
+
 from .__version__ import __version__
 
 from .logger import logger
@@ -13,7 +15,7 @@
 from .packages import (
     adf, cp2k, cp2k_mm, dftb, orca, run, PackageWrapper)
 
-from .templates import (freq, geometry, singlepoint, ts, md, cell_opt)
+from . import templates
 from .settings import Settings
 from .examples import (example_H2O2_TS, example_freqs, example_generic_constraints,
                        example_partial_geometry_opt)
@@ -28,3 +30,21 @@
     'example_partial_geometry_opt',
     'freq', 'geometry', 'singlepoint', 'ts', 'md', 'cell_opt',
     'find_first_job', 'select_max', 'select_min']
+
+_TEMPLATES = frozenset(templates.__all__)
+_DIR_CACHE: None | list[str] = None
+
+
+def __getattr__(name: str) -> Settings:
+    """Ensure that the qmflows templates are always copied before returning."""
+    if name in _TEMPLATES:
+        return getattr(templates, name).copy()
+    raise AttributeError(f"module {__name__} has no attribute {name}")
+
+
+def __dir__() -> list[str]:
+    """Manually insert the qmflows templates into :func:`dir`."""
+    global _DIR_CACHE
+    if _DIR_CACHE is None:
+        _DIR_CACHE = sorted(list(globals()) + templates.__all__)
+    return _DIR_CACHE

test/test_templates.py

@@ -1,8 +1,11 @@
 """Test that the templates behave correctly."""
-from qmflows import Settings
+import qmflows
+from qmflows import Settings, templates
 from qmflows.templates import freq, geometry, singlepoint, ts
 from assertionlib import assertion
 
+import pytest
+
 
 def transform(x: Settings) -> Settings:
     """Transform `x` to dict and back to Settings."""
@@ -17,3 +20,12 @@ def test_templates():
     b4 = ts == transform(ts)
 
     assertion.truth(all((b1, b2, b3, b4)))
+
+
+@pytest.mark.parametrize("name", templates.__all__)
+def test_id(name: str) -> None:
+    """Test that getting a template returns a copy."""
+    s1 = getattr(qmflows, name)
+    s2 = getattr(qmflows, name)
+    assertion.eq(s1, s2)
+    assertion.is_not(s1, s2)