Skip to content

GitLab

"...text-generation-inference.git" did not exist on "8ad60b752fdf678153e7685d9f0e30e88a60cd42"
Unverified Commit 5ff2f8fc authored by Ignacio Pickering's avatar Ignacio Pickering Committed by GitHub
Browse files

provide better error message (#550)

parent 656aa037
Hide whitespace changes
Inline Side-by-side
Showing with 3 additions and 0 deletions
torchani/data/__init__.py
View file @ 5ff2f8fc
...@@ -188,6 +188,9 @@ class Transformations: ...@@ -188,6 +188,9 @@ class Transformations:
X.append([1] * n) X.append([1] * n)
X = numpy.array(X).transpose() X = numpy.array(X).transpose()
Y = numpy.array(Y) Y = numpy.array(Y)
if Y.shape[0] == 0:
raise RuntimeError("subtract_self_energies could not find any energies in the provided dataset.\n"
"Please make sure the path provided to data.load() points to a dataset has energies and is not empty or corrupted.")
sae, _, _, _ = numpy.linalg.lstsq(X, Y, rcond=None) sae, _, _, _ = numpy.linalg.lstsq(X, Y, rcond=None)
sae_ = sae sae_ = sae
if shifter.fit_intercept: if shifter.fit_intercept:
......
Markdown is supported
0% or .
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment