From 2b32fc59e5b1045f551af8766cb805f1a5d3d049 Mon Sep 17 00:00:00 2001
From: hjung <hjung@fhi.mpg.de>
Date: Tue, 8 Oct 2024 13:21:34 +0000
Subject: [PATCH] mace_desc.py deleted

---
 wfl/descriptors/mace_desc.py | 65 ------------------------------------
 1 file changed, 65 deletions(-)
 delete mode 100644 wfl/descriptors/mace_desc.py

diff --git a/wfl/descriptors/mace_desc.py b/wfl/descriptors/mace_desc.py
deleted file mode 100644
index 9140a4ec..00000000
--- a/wfl/descriptors/mace_desc.py
+++ /dev/null
@@ -1,65 +0,0 @@
-import numpy as np
-
-from wfl.autoparallelize import autoparallelize, autoparallelize_docstring
-from wfl.utils.parallel import construct_calculator_picklesafe
-from ase.atoms import Atoms
-
-
-def _calc_autopara_wrappable(atoms, calculator, key, invariants_only=True, per_atom=False, normalize=True, force=False):
-    """
-    MACE descriptor 
-
-    Parameters
-    ----------
-    atoms : ase.atoms.Atoms / list(Atoms)
-        input configurations
-    calculator : calculator
-        In this case MACE calculator
-    key: str
-        key in Atoms.info (``not per_atom``) or Atoms.arrays (``per_atom``) to store information
-    invariants_only : bool, default True
-        get only invariant part of the descriptor
-    per_atom: bool, default False
-        calculate a local (per-atom) descriptor, as opposed to global (per-config)
-    normalize: bool, default True
-        normalize final vector (e.g. if contributions from multiple descriptors were concatenated)
-    force: bool, default False
-        overwrite key if already exists
-
-    Returns
-    -------
-    atoms : Atoms or list(Atoms)
-        Input configurations with descriptors in info/arrays
-    """
-    
-    calculator = construct_calculator_picklesafe(calculator)
-
-    if isinstance(atoms, Atoms):
-        at_list = [atoms]
-    else:
-        at_list = atoms
-        
-    descriptor_encoded_atoms = []
-    for i, at in enumerate(at_list):
-        if key in at.info:
-            if force:
-                del at.info[key]
-            else:
-                raise RuntimeError(f'Got info key {key} which already exists, pass force=True to overwrite')
-        
-        if per_atom:
-            at.info[key] = calculator.get_descriptors(at, invariants_only=invariants_only)
-        else:
-            descriptor = np.average(calculator.get_descriptors(at, invariants_only=invariants_only), axis=0)
-            if normalize:
-                at.info[key] = descriptor / np.linalg.norm(descriptor)
-            else:
-                at.info[key] = descriptor
-
-        descriptor_encoded_atoms.append(at)
-    
-    return descriptor_encoded_atoms
-
-def calculate(*args, **kwargs):
-    return autoparallelize(_calc_autopara_wrappable, *args, **kwargs)
-autoparallelize_docstring(calculate, _calc_autopara_wrappable, "Atoms")