prnt pfator in log, fixes stfc#130

alinelena · May 4, 2024 · 5e9350f · 5e9350f
1 parent 41bf1f4
commit 5e9350f
Showing 1 changed file with 6 additions and 2 deletions.
diff --git a/janus_core/calculations/md.py b/janus_core/calculations/md.py
@@ -692,9 +692,13 @@ def __init__(
         super().__init__(ensemble=ensemble, file_prefix=file_prefix, *args, **kwargs)
 
         self.ttime = thermostat_time * units.fs
-        scaled_bulk_modulus = bulk_modulus * units.GPa
+
         if barostat_time:
-            pfactor = (barostat_time * units.fs) ** 2 * scaled_bulk_modulus
+            pfactor = (barostat_time * units.fs) ** 2 * bulk_modulus * units.GPa
+            if self.logger:
+                self.logger.info(
+                    "NPT pfactor=%s GPa fs^2", barostat_time**2 * bulk_modulus
+                )
         else:
             pfactor = None