attempt a fix for virial but more is necessary

autoatml · Oct 25, 2024 · 2d4a574 · 2d4a574
1 parent 75b61fb
commit 2d4a574
Showing 1 changed file with 2 additions and 0 deletions.
diff --git a/autoplex/fitting/common/utils.py b/autoplex/fitting/common/utils.py
@@ -1184,6 +1184,8 @@ def mace_fitting(
     hypers.append(f"--valid_file={db_dir}/test.extxyz")
     hypers.append(f"--energy_key={ref_energy_name}") # check how this should be set in the best way
     hypers.append(f"--forces_key={ref_force_name}")
+    if ref_virial_name is not None:
+        hypers.append(f"--virials_key={ref_virial_name}")
     #hypers.append(f"--virial_key={ref_virial_name}") #?
     print(hypers)
     # hypers = [