bug fix

stefanch · Jun 8, 2023 · b8e88de · b8e88de
1 parent 13b157c
commit b8e88de
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Showing 3 changed files with 4 additions and 4 deletions.
diff --git a/sgdml/__init__.py b/sgdml/__init__.py
@@ -22,7 +22,7 @@
 # OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE
 # SOFTWARE.
 
-__version__ = '1.0.0'
+__version__ = '1.0.1'
 
 MAX_PRINT_WIDTH = 100
 LOG_LEVELNAME_WIDTH = 7  # do not modify

diff --git a/sgdml/torchtools.py b/sgdml/torchtools.py
@@ -2,7 +2,7 @@
 
 # MIT License
 #
-# Copyright (c) 2019-2022 Stefan Chmiela, Jan Hermann
+# Copyright (c) 2019-2023 Stefan Chmiela, Jan Hermann
 #
 # Permission is hereby granted, free of charge, to any person obtaining a copy
 # of this software and associated documentation files (the "Software"), to deal
@@ -1032,7 +1032,7 @@ def _forward(self, Rs_or_train_idxs, return_E=True):
         # exp_xs_1_x_dists: N, n_perms*N
         # Fs_x: N, d
 
-        Fs = torch.einsum('ji,...ik,...i->...jk', self.agg_mat, Jxs, Fs_x)
+        Fs = torch.einsum('ji,...ik,...i->...jk', self.agg_mat.double(), Jxs, Fs_x)
 
         if not is_train_pred:  # TODO: set std to zero in training mode?
             Fs *= self._std

diff --git a/sgdml/utils/desc.py b/sgdml/utils/desc.py
@@ -264,7 +264,7 @@ def __init__(self, n_atoms, max_processes=None):
         self.tril_indices = np.tril_indices(n_atoms, k=-1)
 
         # Precompute indices for nonzero entries in desriptor derivatives.
-        self.d_desc_mask = np.zeros((n_atoms, n_atoms - 1), dtype=np.int)
+        self.d_desc_mask = np.zeros((n_atoms, n_atoms - 1), dtype=int)
         for a in range(n_atoms):  # for each partial derivative
             rows, cols = self.tril_indices
             self.d_desc_mask[a, :] = np.concatenate(