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Merge pull request #288 from MaterSim/network
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fix the bug for pipeline
qzhu2017 authored Oct 17, 2024

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2 parents b537b3f + 9e2e022 commit 6641266
Showing 2 changed files with 3 additions and 3 deletions.
2 changes: 1 addition & 1 deletion pyxtal/db.py
Original file line number Diff line number Diff line change
@@ -1732,7 +1732,7 @@ def check_overlap(self, reference_db, etol=2e-3, verbose=True):
verbose (bool): whether or not print out details
"""

db_ref = database_topology(reference_db)
db_ref = database_topology(reference_db, log_file = self.log_file)
print(f"\nCurrent database {self.db_name}: {self.db.count()}")
print(f"Reference database {db_ref.db_name}: {db_ref.db.count()}")

4 changes: 2 additions & 2 deletions pyxtal/lego/builder.py
Original file line number Diff line number Diff line change
@@ -824,7 +824,7 @@ def optimize_xtals_mproc(self, xtals, ncpu, args):
xtals_opt = deque()

# Split the input structures to minibatches
N_batches = 20 * ncpu
N_batches = 50 * 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))
@@ -928,7 +928,7 @@ def optimize_reps_mproc(self, reps, ncpu, args, N_grids):
xtals_opt = deque()

# Split the input structures to minibatches
N_batches = 20 * ncpu
N_batches = 50 * 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))

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