Commit 2e0569ec authored by Malthe Kjær Bisbo's avatar Malthe Kjær Bisbo
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eta included

parent b18a63a1
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...@@ -7,6 +7,7 @@ from ase.ga.utilities import get_mic_distance ...@@ -7,6 +7,7 @@ from ase.ga.utilities import get_mic_distance
from utils import check_valid_bondlengths from utils import check_valid_bondlengths
import traceback import traceback
import sys
class BFGSLineSearch_constrained(BFGSLineSearch): class BFGSLineSearch_constrained(BFGSLineSearch):
...@@ -99,6 +100,7 @@ class BFGSLineSearch_constrained(BFGSLineSearch): ...@@ -99,6 +100,7 @@ class BFGSLineSearch_constrained(BFGSLineSearch):
valid_bondlengths = False valid_bondlengths = False
return valid_bondlengths return valid_bondlengths
def relax(structure, calc, Fmax=0.05, steps_max=200, dmax_cov=None): def relax(structure, calc, Fmax=0.05, steps_max=200, dmax_cov=None):
a = structure.copy() a = structure.copy()
# Set calculator # Set calculator
......
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