fix bug in compute_error

molmod · Dec 13, 2023 · 4e67b85 · 4e67b85
1 parent c1b54ae
commit 4e67b85
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diff --git a/container/Dockerfile_python3.10_cuda b/container/Dockerfile_python3.10_cuda
@@ -63,7 +63,7 @@ RUN pip install git+https://github.com/acesuit/MACE.git@55f7411 && \
 RUN pip install pyscf
 
 ARG GIT_COMMIT_SHA
-RUN pip install 'psiflow[parsl] @ git+https://github.com/molmod/psiflow'
+RUN pip install 'psiflow[parsl] @ git+https://github.com/molmod/psiflow@v3.0.1'
 RUN pip cache purge
 
 ENV OMPI_MCA_plm_rsh_agent=

diff --git a/psiflow/utils.py b/psiflow/utils.py
@@ -258,8 +258,8 @@ def compute_error(
 
     errors = np.zeros(len(properties))
     assert mask.dtype == bool
-    if not np.any(mask):
-        return np.nan
+    if not np.any(mask):  # should still return a tuple
+        return tuple([np.nan for i in range(len(properties))])
     if "energy" in properties:
         assert "energy" in atoms_0.info.keys()
         assert "energy" in atoms_1.info.keys()