add rho calculation in constrained pressure conv

ICAMS · Jun 24, 2024 · 3f12028 · 3f12028
1 parent 7ada9f3
commit 3f12028
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Showing 3 changed files with 1,022 additions and 4 deletions.
diff --git a/calphy/phase.py b/calphy/phase.py
@@ -622,6 +622,7 @@ def finalise_pressure(self,):
         self.lz = np.round(np.mean(lz[-ncount+1:]), decimals=3)
         self.volatom = volatom
         self.vol = self.lx*self.ly*self.lz
+        self.rho = self.natoms/(self.lx*self.ly*self.lz)
         self.logger.info("finalized vol/atom %f at pressure %f"%(self.volatom, mean))
         self.logger.info("Avg box dimensions x: %f, y: %f, z:%f"%(self.lx, self.ly, self.lz))