Added an example for vc_relax without automatic submission. Also added a fix to restart from ensemble without passing start_pop in the vc_relax mode

Author: mesonepigreco

Examples/SimpleVcRelax/vc_relax_no_automatic_submission.py

@@ -0,0 +1,29 @@
+import cellconstructor as CC, cellconstructor.Phonons
+import sscha, sscha.Ensemble, sscha.SchaMinimizer, sscha.Utilities
+import sscha.Relax
+
+
+# Load the dynamical matrix
+dyn = CC.Phonons.Phonons("../ensemble_data_test/dyn", nqirr=1)
+
+# Load the ensemble (0 K)
+ensemble = sscha.Ensemble.Ensemble(dyn, T0=0)
+ensemble.load("../ensemble_data_test/", population=2, N=1000)
+
+# Prepare the minimization
+minim = sscha.SchaMinimizer.SSCHA_Minimizer(ensemble)
+
+# Prepare the auxiliary functions to save the minimization output
+ioinfo = sscha.Utilities.IOInfo()
+ioinfo.SetupSaving("minim_1")
+
+# Prepare the vc-relax
+relax = sscha.Relax.SSCHA(minim, max_pop=1)
+relax.setup_custom_functions(custom_function_post=ioinfo.CFP_SaveAll)
+
+# Run the vc-relax
+relax.vc_relax(target_press=0, static_bulk_modulus=100, 
+               restart_from_ens=True)
+
+# Save the final dynamical matrix
+relax.minim.dyn.save_qe("final_dyn")

Modules/Ensemble.py

@@ -86,12 +86,12 @@
 except:
     try:
         import julia
-        from julia.api import Julia
-        jl = Julia(compiled_modules=False)
-        import julia.Main
         try:
+            from julia.api import Julia
+            jl = Julia(compiled_modules=False)
+            import julia.Main
             julia.Main.include(os.path.join(os.path.dirname(__file__),
-            "fourier_gradient.jl"))
+                "fourier_gradient.jl"))
             __JULIA_EXT__ = True
         except:
             # Install the required modules

Modules/Relax.py

@@ -576,6 +576,7 @@ def vc_relax(self, target_press = 0, static_bulk_modulus = 100,
             pop = start_pop
         else:
             pop = self.start_pop
+            start_pop = self.start_pop
 
         running = True
         while running:
@@ -590,6 +591,8 @@ def vc_relax(self, target_press = 0, static_bulk_modulus = 100,
             # Generate the ensemble
             self.minim.ensemble.dyn_0 = self.minim.dyn.Copy()
             if pop != start_pop or not restart_from_ens:
+                print("POP:", pop, "START_POP:", start_pop)
+                print("RESTART_FROM_ENS:", restart_from_ens)
                 self.minim.ensemble.generate(self.N_configs, sobol=sobol, sobol_scramble = sobol_scramble, sobol_scatter = sobol_scatter)
 
                 # Save also the generation