modify opt_reps/xtals and move to v1.0.4

doc/conf.py

@@ -34,9 +34,9 @@ def __getattr__(cls, name):
 author = "Qiang Zhu, Scott Fredericks, Kevin Parrish"
 
 # The short X.Y version
-version = "1.0.3"
+version = "1.0.4"
 # The full version, including alpha/beta/rc tags
-release = "1.0.3"
+release = "1.0.4"
 
 # -- General configuration ---------------------------------------------------
 

doc/index.rst

@@ -24,7 +24,7 @@ ab-initio generation of random crystal structures. It has the following features
 - Structural manipulation via symmetry relation (both subgroup and supergroup)
 - Geometry optimization from built-in and external optimization methods
 
-The current version is ``1.0.3`` at `GitHub <https://github.com/MaterSim/PyXtal>`_.
+The current version is ``1.0.4`` at `GitHub <https://github.com/MaterSim/PyXtal>`_.
 It is available for use under the MIT license. Expect updates upon request by
 `Qiang Zhu\'s group <https://qzhu2017.github.io>`_ at the
 University of North Carolina at Charlotte.

pyxtal/lego/builder.py

@@ -831,7 +831,7 @@ def optimize_reps_mproc(self, reps, ncpu, args):
         xtals_opt = deque()
 
         # Split the input structures to minibatches
-        N_batches = 8 * ncpu
+        N_batches = 10 * ncpu
         for _i, i in enumerate(range(0, len(reps), N_batches)):
             start, end = i, min([i+N_batches, len(reps)])
             ids = list(range(start, end))
@@ -897,7 +897,7 @@ def optimize_xtals_mproc(self, xtals, ncpu, args):
         xtals_opt = deque()
 
         # Split the input structures to minibatches
-        N_batches = 8 * ncpu
+        N_batches = 10 * ncpu
         for _i, i in enumerate(range(0, len(xtals), N_batches)):
             start, end = i, min([i+N_batches, len(xtals)])
             ids = list(range(start, end))
@@ -921,7 +921,9 @@ def generate_args():
                            early_quit, minimizers)
             # Use the generator to pass args to reduce memory usage
             _xtal, _xs = None, None
-            for result in pool.imap_unordered(minimize_from_x_par, generate_args(), chunksize=1):
+            for result in pool.imap_unordered(minimize_from_x_par,
+                                              generate_args(),
+                                              chunksize=1):
                 if result is not None:
                     (_xtals, _xs) = result
                     valid_xtals = self.process_xtals(

setup.py

@@ -28,7 +28,7 @@ def run(self):
 
 setup(
     name="pyxtal",
-    version="1.0.3",
+    version="1.0.4",
     author="Scott Fredericks, Kevin Parrish, Qiang Zhu",
     author_email="alecfans@gmail.com",
     description="Python code for generation of crystal structures based on symmetry constraints.",