From 71b1c3aa1f6e90b286c69026870ef4a63bf4bbd8 Mon Sep 17 00:00:00 2001
From: Michele Nottoli <michele.nottoli@gmail.com>
Date: Mon, 23 Oct 2023 14:19:40 +0200
Subject: [PATCH] Fixed a bug.
---
grext/main.py | 2 +-
1 file changed, 1 insertion(+), 1 deletion(-)
diff --git a/grext/main.py b/grext/main.py
index 7249619..c9aeb9d 100644
--- a/grext/main.py
+++ b/grext/main.py
@@ -46,7 +46,7 @@ class Extrapolator:
self.descriptors.push(self._compute_descriptor(coords))
self.overlaps.push(overlap)
- def guess(self, coords: np.ndarray, overlap: Optional[np.ndarray] = None) -> np.ndarray:
+ def guess(self, coords: np.ndarray, overlap = None) -> np.ndarray:
"""Get a new electronic density to be used as a guess."""
prev_descriptors = self.descriptors.get(self.nsteps)
--
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