remove debug logs

MaterSim · Jan 27, 2025 · 36ee750 · 36ee750
1 parent 49a1dd2
commit 36ee750
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Showing 3 changed files with 12 additions and 7 deletions.
diff --git a/pyxtal/interface/ase_opt.py b/pyxtal/interface/ase_opt.py
@@ -4,7 +4,6 @@
 from ase.constraints import FixSymmetry
 from ase.filters import UnitCellFilter
 from ase.optimize.fire import FIRE
-import torchani
 import logging
 
 import os
@@ -17,6 +16,7 @@ def get_calculator(calculator):
 
     if type(calculator) is str:
         if calculator == 'ANI':
+            import torchani
             calc = torchani.models.ANI2x().ase()
         else:
             if _cached_mace_mp is None:

diff --git a/pyxtal/optimize/base.py b/pyxtal/optimize/base.py
@@ -491,6 +491,7 @@ def export_references(self, xtals, engs, N_min=50, dE=2.5, FMSE=2.5):
         """
 
         gen = self.generation
+        params, _ = self.parameters.load_parameters(self.ff_parameters)
         N_max = min([int(self.N_pop * 0.6), 50])
         ids = np.argsort(engs)
         _xtals = self.select_xtals(xtals, ids, N_max)
@@ -502,8 +503,10 @@ def export_references(self, xtals, engs, N_min=50, dE=2.5, FMSE=2.5):
         # Initialize references
         if os.path.exists(self.reference_file):
             ref_dics = self.parameters.load_references(self.reference_file)
-            ref_dics = self.parameters.cut_references_by_error(
-                        ref_dics, params_opt, dE=dE, FMSE=FMSE)
+            ref_dics = self.parameters.cut_references_by_error(ref_dics,
+                                                               params,
+                                                               dE=dE,
+                                                               FMSE=FMSE)
             if self.ref_criteria is not None:
                 ref_dics = self.parameters.clean_ref_dics(
                         ref_dics, self.ref_criteria)
@@ -525,7 +528,7 @@ def export_references(self, xtals, engs, N_min=50, dE=2.5, FMSE=2.5):
                                                          augment=True,
                                                          steps=20, #50,
                                                          N_vibs=1,
-                                                         logfile="ase.log")
+                                                         logfile=f"{self.workdir}/ase.log")
         ref_dics.extend(_ref_dics)
         t1 = (time() - t0) / 60
         print(f"Add {len(_ref_dics)} references in {t1:.2f} min")
@@ -534,12 +537,14 @@ def export_references(self, xtals, engs, N_min=50, dE=2.5, FMSE=2.5):
         # Todo: as appending way
         self.parameters.export_references(ref_dics, self.reference_file)
         gen_prefix = self.get_label(gen, 'gen_')
-        performance_fig = f"{self.workdir}/FF_performance_{gen_prefix}.png"
-        params, _ = self.parameters.load_parameters(self.ff_parameters)
+        cwd = os.getcwd()
+        os.chdir(self.workdir)
+        performance_fig = f"FF_performance_{gen_prefix}.png"
         self.parameters.plot_ff_results(performance_fig,
                                         ref_dics,
                                         [params],
                                         labels=gen_prefix)
+        os.chdir(cwd)
 
 
     def _prepare_chm_info(self, params0, params1=None, folder="calc", suffix="pyxtal0"):

diff --git a/pyxtal/optimize/common.py b/pyxtal/optimize/common.py
@@ -296,7 +296,7 @@ def optimizer(
         else:
             struc = calc.structure
             struc.resort()
-    print(struc.lattice, calc.structure.energy)
+    #print(struc.lattice, calc.structure.energy)
     os.chdir(cwd)
 
     # density should not be too small