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upudate another bug for ase_opt #289

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merged 1 commit into from
Oct 18, 2024
Merged

upudate another bug for ase_opt #289

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2 changes: 2 additions & 0 deletions pyxtal/db.py
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Original file line number Diff line number Diff line change
Expand Up @@ -1282,6 +1282,8 @@ def update_row_energy_serial(self, generator, write_freq, args, args_up):
self._update_db(results, args[0], *args_up)
results = []
self.print_memory_usage()
if len(results) > 0:
self._update_db(results, args[0], *args_up)

def update_row_energy_mproc(self, ncpu, generator, args, args_up):
"""
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4 changes: 2 additions & 2 deletions pyxtal/interface/ase_opt.py
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Expand Up @@ -27,8 +27,8 @@ def get_calculator(calculator):

return calc

#def ASE_relax(struc, calculator, opt_cell=False, step=500, fmax=0.1, logfile=None, max_time=10.0, label='ase'):
def ASE_relax(struc, calculator, opt_cell=False, step=500, fmax=0.1, logfile='ase.log', max_time=10.0, label='ase'):
def ASE_relax(struc, calculator, opt_cell=False, step=500, fmax=0.1, logfile=None, max_time=10.0, label='ase'):
#def ASE_relax(struc, calculator, opt_cell=False, step=500, fmax=0.1, logfile='ase.log', max_time=10.0, label='ase'):
"""
ASE optimizer
Args:
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