robin/polyamorphism_optimization
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quick fix to test atomistic systems

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Robin
2025-08-11 23:11:35 +02:00
parent 93d0625ca6
commit 22e12c05d2
11 changed files with 3101 additions and 17 deletions
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6
generate_annealing.py
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@@ -51,8 +51,8 @@ def generate_temperature_list_dynamic(dT=10, Tmin=10, Tmax=5000, rel_tol=5e-3):
return rounded_T
def generate_temperature_list(dT=10, Tmin=10, Tmax=5000, rel_tol=5e-3):
dT = (Tmax - Tmin) / 20
all_T = [i*dT+Tmin for i in range(21)]
r = (Tmax/Tmin)**(1/20)
all_T = [Tmin*r**i for i in range(21)]
# Apply dynamic rounding
rounded_T = [round_dynamic(t, rel_tol=rel_tol) for t in all_T]
@@ -80,7 +80,7 @@ def main():
#temps = generate_temperature_list_dynamic(args.dT, args.Tmin, args.Tmax, args.rel_tol)
temps = generate_temperature_list(args.dT, args.Tmin, args.Tmax, args.rel_tol)
if not args.cooling:
if args.cooling:
temps = list(reversed(temps))
if args.start_time > 0: