add new API to library interface lammps_get_thermo(). include support in python wrapper, too.

python/examples/demo.py

@@ -39,6 +39,9 @@ print("Energy from equal-style variable =",eng)
 vy = lmp.extract_variable("vy","all",1)
 print("Velocity component from atom-style variable =",vy[1])
 
+vol = lmp.get_thermo("vol")
+print("Volume from get_thermo = ",vol)
+
 natoms = lmp.get_natoms()
 print("Natoms from get_natoms =",natoms)
 

python/lammps.py

@@ -248,6 +248,13 @@ class lammps(object):
     if value: value = str(value).encode()
     return self.lib.lammps_set_variable(self.lmp,name,str(value))
 
+  # return current value of thermo keyword
+
+  def get_thermo(self,name):
+    if name: name = name.encode()
+    self.lib.lammps_get_thermo.restype = c_double
+    return self.lib.lammps_get_thermo(self.lmp,name)
+
   # return total number of atoms in system
 
   def get_natoms(self):