From 3f1202862b108999403838577c34315d09d37e96 Mon Sep 17 00:00:00 2001
From: Sarath <sarathmenon@mailbox.org>
Date: Mon, 24 Jun 2024 13:28:22 +0200
Subject: [PATCH] add rho calculation in constrained pressure conv

---
 calphy/phase.py                     |    1 +
 examples/example_03/conf.lqd        | 1018 +++++++++++++++++++++++++++
 examples/example_03/test.input.yaml |    7 +-
 3 files changed, 1022 insertions(+), 4 deletions(-)
 create mode 100644 examples/example_03/conf.lqd

diff --git a/calphy/phase.py b/calphy/phase.py
index d2181cf..426fda9 100644
--- 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))
 
diff --git a/examples/example_03/conf.lqd b/examples/example_03/conf.lqd
new file mode 100644
index 0000000..5232d77
--- /dev/null
+++ b/examples/example_03/conf.lqd
@@ -0,0 +1,1018 @@
+LAMMPS data file via write_data, version 7 Feb 2024, timestep = 70000, units = metal
+
+500 atoms
+1 atom types
+
+-0.36593119476545866 18.415931194766394 xlo xhi
+-0.36593119476545866 18.415931194766394 ylo yhi
+-0.36593119476545866 18.415931194766394 zlo zhi
+
+Masses
+
+1 63.546
+
+Atoms # atomic
+
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+193 2.3187742975400893 -6.137692886374732 2.543476161750563
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diff --git a/examples/example_03/test.input.yaml b/examples/example_03/test.input.yaml
index ebeefc5..4e6fbbe 100644
--- a/examples/example_03/test.input.yaml
+++ b/examples/example_03/test.input.yaml
@@ -1,8 +1,7 @@
 calculations:
 - element: Cu
-  lattice: fcc
-  lattice_constant: 3.61
-  melting_cycle: True
+  lattice: conf.lqd
+  melting_cycle: False
   mass: 63.546
   md:
     timestep: 0.001
@@ -12,7 +11,7 @@ calculations:
   n_switching_steps: 25000
   pair_coeff: '* * ../potentials/Cu01.eam.alloy Cu'
   pair_style: eam/alloy
-  pressure: [200]
+  pressure: None
   npt: False
   queue:
     commands: