update timing info

Author: qzhu2017

pyxtal/optimize/DFS.py

@@ -286,7 +286,6 @@ def load(cls, filename):
         args = dict(zip(param_names, load_xml(filename)))
         return cls(**args)
 
-
 if __name__ == "__main__":
     import argparse
     import os
@@ -379,4 +378,4 @@ def load(cls, filename):
     strs = "Final {:8s} [{:2d}]{:10s} ".format(name, sum(xtal.numMols), spg)
     strs += "{:3d}m {:2d} {:6.1f}".format(t1, N_torsion, wt)
     strs += "{:12.3f} {:20s} {:s}".format(eng, mytag, smile)
-    print(strs)
+    print(strs)

pyxtal/optimize/WFS.py

@@ -367,4 +367,4 @@ def load(cls, filename):
     strs = "Final {:8s} [{:2d}]{:10s} ".format(name, sum(xtal.numMols), spg)
     strs += "{:3d}m {:2d} {:6.1f}".format(t1, N_torsion, wt)
     strs += "{:12.3f} {:20s} {:s}".format(eng, mytag, smile)
-    print(strs)
+    print(strs)

pyxtal/optimize/base.py

@@ -373,7 +373,7 @@ def run(self, ref_pmg=None, ref_pxrd=None):
         if self.ncpu > 1:
             pool = Pool(processes=self.ncpu,
                         initializer=setup_worker_logger,
-                        initargs=(self.log_file,))
+                        initargs=(self.log_file))
         else:
             pool = None
 
@@ -385,8 +385,7 @@ def run(self, ref_pmg=None, ref_pxrd=None):
             strs += f"in {t:.1f} mins {self.N_struc:d} strucs."
             print(strs)
 
-        if self.use_mpi:
-            self.comm.Barrier()
+        if self.use_mpi: self.comm.Barrier()
         return results
 
     def select_xtals(self, ref_xtals, ids, N_max):
@@ -528,7 +527,7 @@ def export_references(self, xtals, engs, N_min=50, dE=2.5, FMSE=2.5):
         aug_dics = self.parameters.augment_references(_ref_dics)
         ref_dics.extend(aug_dics)
         t1 = (time() - t0) / 60
-        print(f"Add {len(_ref_dics)} references in {t1:.2f} min")
+        print(f"Ref. update usage: {len(_ref_dics)}/{len(aug_dics)} strucs in {t1:.2f} min")
 
         # Adjust the offset if the current one is 0
         offset = self.parameters.params_init[-1]