initial random configuration with constraints

issp-center-dev · Oct 3, 2023 · 471cbc4 · 471cbc4
1 parent bcde2f6
commit 471cbc4
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Showing 2 changed files with 3 additions and 2 deletions.
diff --git a/abics/applications/latgas_abinitio_interface/model_setup.py b/abics/applications/latgas_abinitio_interface/model_setup.py
@@ -1482,7 +1482,7 @@ def dummy_structure_from_sublattice(self, defect_sublattice):
         return dummy_structure
 
     def shuffle(self):
-        max_trial = 1000
+        max_trial = 10000
         num_trial = 0
         while num_trial < max_trial:
             for defect_sublattice in self.defect_sublattices:

diff --git a/abics/scripts/activelearn.py b/abics/scripts/activelearn.py
@@ -215,7 +215,8 @@ def main_impl(params_root: MutableMapping):
             solver_input = solver.input
             solver_input.from_directory(alparams.base_input_dir[0])
             for i in range(ndata):
-                config.shuffle() # randomize config
+                constraint_fullfilled, msg = config.shuffle() # randomize config
+                print(msg)
                 config.structure.sort(key=lambda site: site.species_string)
                 structure0 = config.structure.copy()  
                 perturb_structure(config.structure, perturb)