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update rep discrete #287

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merged 1 commit into from
Oct 15, 2024
Merged

update rep discrete #287

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16 changes: 9 additions & 7 deletions pyxtal/lego/builder.py
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Original file line number Diff line number Diff line change
Expand Up @@ -874,7 +874,7 @@ def optimize_reps(self, reps, ncpu=1, opt_type='local',
T=0.2, niter=20, early_quit=0.02,
add_db=True, symmetrize=False,
minimizers=[('Nelder-Mead', 100), ('L-BFGS-B', 100)],
discrete=False):
N_grids=None):
"""
Perform optimization for each structure

Expand All @@ -884,12 +884,12 @@ def optimize_reps(self, reps, ncpu=1, opt_type='local',
"""
args = (opt_type, T, niter, early_quit, add_db, symmetrize, minimizers)
if ncpu == 1:
valid_xtals = self.optimize_reps_serial(reps, args, discrete)
valid_xtals = self.optimize_reps_serial(reps, args, N_grids)
else:
valid_xtals = self.optimize_reps_mproc(reps, ncpu, args, discrete)
valid_xtals = self.optimize_reps_mproc(reps, ncpu, args, N_grids)
return valid_xtals

def optimize_reps_serial(self, reps, args, discrete):
def optimize_reps_serial(self, reps, args, N_grids):
"""
Optimization in multiprocess mode.

Expand All @@ -904,7 +904,7 @@ def optimize_reps_serial(self, reps, args, discrete):
xtal = pyxtal()
xtal.from_tabular_representation(rep,
normalize=False,
discrete=discrete)
discrete=N_grids)
#verbose=True)
xtal, sim, _xs = self.optimize_xtal(xtal, i, *args)
if xtal is not None:
Expand All @@ -913,7 +913,7 @@ def optimize_reps_serial(self, reps, args, discrete):
# print("Debug===="); import sys; sys.exit()
return xtals_opt

def optimize_reps_mproc(self, reps, ncpu, args, discrete):
def optimize_reps_mproc(self, reps, ncpu, args, N_grids):
"""
Optimization in multiprocess mode.

Expand Down Expand Up @@ -946,9 +946,11 @@ def generate_args():
for id in _ids:
rep = reps[id]
xtal = pyxtal()
discrete = False if N_grids is None else True
xtal.from_tabular_representation(rep,
normalize=False,
discrete=discrete)
discrete=discrete,
N_grids=N_grids)
x = xtal.get_1d_rep_x()
spg, wps, _ = self.get_input_from_ref_xtal(xtal)
wp_libs.append((x, spg, wps))
Expand Down