Merge branch 'master' into vc_relax_improve_print

Author: mesonepigreco

.github/workflows/python-testsuite.yml

@@ -57,6 +57,8 @@ jobs:
         
         python setup.py install --user
 
+        # Install julia requirements
+        python -c 'import julia; julia.install()'
     - name: Test with pytest
       env:
         OMP_NUM_THREADS: 1

Examples/SimpleVcRelax/simple_input.in

@@ -34,8 +34,8 @@
 
 	! We want to perform a standard vc-relax with target pressure
 	! So we do now want to fix the volume, and we need to specify
-	! a target pressure:
-	fix_volume = .false.
+	! a target pressure (if fix_volume is .true., remove target pressure!):
+	! fix_volume = .false.
 	target_pressure = 0 ! [GPa]
 
 	! We can provide a bulk modulus,

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")

Examples/sscha_and_dft/nvt_local.py

@@ -20,7 +20,9 @@
         # Avoid writing wavefunctions on the disk
         'disk_io' : 'None',
         # Where to find the pseudopotential
-        'pseudo_dir' : '.'
+        'pseudo_dir' : '.',
+        'tprnfor' : True, # Print forces
+        'tstress' : True  # Print stress
     },
     'system' : {
         # Specify the basis set cutoffs

Modules/Cluster.py

@@ -321,16 +321,17 @@ def __setattr__(self, name, value):
         """.format(name, type(self).__name__,  similar_objects)
 
                 raise AttributeError(ERROR_MSG)
+
+            # Setting the account or partition name will automatically result in
+            # activating the corresponding flags
+            if name.endswith("_name"):
+                key = "use_{}".format(name.split("_")[0])
+                self.__dict__[key] = True
         else:
             super(Cluster, self).__setattr__(name, value)
 
 
-        # Setting the account or partition name will automatically result in
-        # activating the corresponding flags
-        if name.endswith("_name"):
-            key = "use_{}".format(name.split("_")[0])
-            self.__dict__[key] = True
-        
+                
 
 
     def ExecuteCMD(self, cmd, raise_error = False, return_output = False, on_cluster = False):
@@ -621,12 +622,16 @@ def prepare_input_file(self, structures, calc, labels):
 
                 list_of_inputs.append(input_file)     
                 list_of_outputs.append(output_file)
-            except:
+            except Exception as e: 
                 MSG = '''
 Error while writing input file {}.
+
+Error message:
 '''.format(label)
+                MSG += str(e)
                 print(MSG)
 
+
             # Release the lock on the threads
             self.lock.release()