fix obs.dat logging for ensemble

Author: skasamatsu

abics/applications/latgas_abinitio_interface/default_observer.py

@@ -224,6 +224,8 @@ def __init__(self, comm, energy_calculators, Lreload=False):
         self.comm = comm
 
     def logfunc(self, calc_state: MCAlgorithm):
+        assert calc_state.config is not None
+        structure: Structure = calc_state.config.structure_norel
         energy_internal = calc_state.model.internal_energy(calc_state.config)
         energy = calc_state.model.energy(calc_state.config)
 
@@ -233,7 +235,7 @@ def logfunc(self, calc_state: MCAlgorithm):
                 f.write(str(self.minE) + "\n")
             calc_state.config.structure.to(fmt="POSCAR", filename="minE.vasp")
 
-        energies = [energy_internal]
+        result = [energy_internal, energy]
         npar = self.comm.Get_size()
         if npar > 1:
             assert npar == len(self.calculators)
@@ -254,10 +256,10 @@ def logfunc(self, calc_state: MCAlgorithm):
                 )
                 energies_tmp.append(energy)
             std = np.std(energies_tmp, ddof=1)
-        energies.extend(energies_tmp)
-        energies.append(std)
+        result.extend(energies_tmp)
+        result.append(std)
 
-        return np.asarray(energies)
+        return np.asarray(result)
 
 
 class EnsembleParams:

abics/sampling/pamc.py

@@ -358,7 +358,8 @@ def run(
             obs = np.zeros([len(self.kTs), obs_len])
         nsample = 0
         output = open("obs.dat", "a")
-        write_obs_header(output, self.mycalc, observer)
+        if self.write_node:
+            write_obs_header(output, self.mycalc, observer)
         numT = self.betas.size
         while self.Tindex < numT:
             if self.Tindex > 0:

abics/sampling/rxmc.py

@@ -329,7 +329,8 @@ def run(
         nsample = 0
         XCscheme = 0
         with open("obs.dat", "a") as output:
-            write_obs_header(output, self.mycalc, observer)
+            if self.write_node:
+                write_obs_header(output, self.mycalc, observer)
             ntrials = self.mycalc.ntrials
             naccepted = self.mycalc.naccepted
             for i in range(1, nsteps + 1):