Merge pull request #2471 from janosh/fix-circular-import

Fix circular import in `pymatgen.symmetry.groups`

pymatgen/io/abinit/abiobjects.py

@@ -760,7 +760,6 @@ def __init__(
                 raise ValueError("For Path mode, num_kpts must be specified and >0")
 
             kptbounds = np.reshape(kpts, (-1, 3))
-            # print("in path with kptbound: %s " % kptbounds)
 
             abivars.update(
                 {

pymatgen/symmetry/groups.py

@@ -16,16 +16,19 @@
 from collections.abc import Sequence
 from fractions import Fraction
 from itertools import product
-from typing import Literal, overload
+from typing import TYPE_CHECKING, Literal, overload
 
 import numpy as np
 from monty.design_patterns import cached_class
 from monty.serialization import loadfn
 
-from pymatgen.core.lattice import Lattice
-from pymatgen.core.operations import SymmOp
 from pymatgen.util.string import Stringify
-from pymatgen.util.typing import ArrayLike
+
+if TYPE_CHECKING:
+    # don't import at runtime to avoid circular import
+    from pymatgen.core.lattice import Lattice
+    from pymatgen.core.operations import SymmOp
+    from pymatgen.util.typing import ArrayLike
 
 SYMM_DATA = None
 
@@ -137,6 +140,8 @@ def __init__(self, int_symbol: str) -> None:
         Args:
             int_symbol (str): International or Hermann-Mauguin Symbol.
         """
+        from pymatgen.core.operations import SymmOp
+
         self.symbol = int_symbol
         self.generators = [
             _get_symm_data("generator_matrices")[c] for c in _get_symm_data("point_group_encoding")[int_symbol]
@@ -241,6 +246,7 @@ def __init__(self, int_symbol: str) -> None:
                 classmethod. Alternative origin choices can be indicated by a
                 translation vector, e.g., 'Fm-3m(a-1/4,b-1/4,c-1/4)'.
         """
+        from pymatgen.core.operations import SymmOp
 
         int_symbol = re.sub(r" ", "", int_symbol)
         if int_symbol in SpaceGroup.abbrev_sg_mapping:
@@ -355,6 +361,8 @@ def symmetry_ops(self) -> set[SymmOp]:
         Full set of symmetry operations as matrices. Lazily initialized as
         generation sometimes takes a bit of time.
         """
+        from pymatgen.core.operations import SymmOp
+
         if self._symmetry_ops is None:
             self._symmetry_ops = {SymmOp(m) for m in self._generate_full_symmetry_ops()}
         return self._symmetry_ops

test_files/Zr_Vasprun/test_Vasprun.py

@@ -1,5 +1,7 @@
 #!/usr/bin/env python
 
+from os.path import abspath, dirname
+
 from pymatgen.io.vasp.outputs import Vasprun
 
-run = Vasprun("./vasprun.xml")
+run = Vasprun(f"{dirname(abspath(__file__))}/vasprun.xml")