upudate another bug for ase_opt

MaterSim · Oct 18, 2024 · 78ef402 · 78ef402
1 parent 9e2e022
commit 78ef402
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Showing 2 changed files with 4 additions and 2 deletions.
diff --git a/pyxtal/db.py b/pyxtal/db.py
@@ -1282,6 +1282,8 @@ def update_row_energy_serial(self, generator, write_freq, args, args_up):
                 self._update_db(results, args[0], *args_up)
                 results = []
                 self.print_memory_usage()
+        if len(results) > 0:
+            self._update_db(results, args[0], *args_up)
 
     def update_row_energy_mproc(self, ncpu, generator, args, args_up):
         """

diff --git a/pyxtal/interface/ase_opt.py b/pyxtal/interface/ase_opt.py
@@ -27,8 +27,8 @@ def get_calculator(calculator):
 
     return calc
 
-#def ASE_relax(struc, calculator, opt_cell=False, step=500, fmax=0.1, logfile=None, max_time=10.0, label='ase'):
-def ASE_relax(struc, calculator, opt_cell=False, step=500, fmax=0.1, logfile='ase.log', max_time=10.0, label='ase'):
+def ASE_relax(struc, calculator, opt_cell=False, step=500, fmax=0.1, logfile=None, max_time=10.0, label='ase'):
+#def ASE_relax(struc, calculator, opt_cell=False, step=500, fmax=0.1, logfile='ase.log', max_time=10.0, label='ase'):
     """
     ASE optimizer
     Args: