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update mpi
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Qiang Zhu committed Sep 3, 2024
2 parents 15ead5a + 3ce23a4 commit 28d4fc9
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4 changes: 2 additions & 2 deletions doc/conf.py
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Expand Up @@ -34,9 +34,9 @@ def __getattr__(cls, name):
author = "Qiang Zhu, Scott Fredericks, Kevin Parrish"

# The short X.Y version
version = "1.0.2"
version = "1.0.3"
# The full version, including alpha/beta/rc tags
release = "1.0.2"
release = "1.0.3"

# -- General configuration ---------------------------------------------------

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2 changes: 1 addition & 1 deletion doc/index.rst
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Expand Up @@ -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 ``1.0.2`` at `GitHub <https://github.com/MaterSim/PyXtal>`_.
The current version is ``1.0.3`` 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.
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2 changes: 2 additions & 0 deletions pyxtal/optimize/WFS.py
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Expand Up @@ -172,6 +172,7 @@ def _run(self, pool=None):
for gen in range(self.N_gen):
self.generation = gen
cur_xtals = None
print(f"Rank {self.rank} entering generation {gen}")

if self.rank == 0:
print(f"\nGeneration {gen:d} starts")
Expand All @@ -193,6 +194,7 @@ def _run(self, pool=None):
# broadcast
if self.use_mpi:
cur_xtals = self.comm.bcast(cur_xtals, root=0)
#print(f"Rank {self.rank} after broadcast: current_xtals = {current_xtals}")

# Local optimization
gen_results = self.local_optimization(cur_xtals, pool=pool)
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2 changes: 1 addition & 1 deletion setup.py
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Expand Up @@ -28,7 +28,7 @@ def run(self):

setup(
name="pyxtal",
version="1.0.2",
version="1.0.3",
author="Scott Fredericks, Kevin Parrish, Qiang Zhu",
author_email="[email protected]",
description="Python code for generation of crystal structures based on symmetry constraints.",
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