Extension of the melting workflow #612
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| from ase.data import reference_states, atomic_numbers | ||
| import numpy as np | ||
| from ase import Atoms | ||
| from random import random |
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| from random import random | |
| import random |
| Atoms: The structure after MD simulation. | ||
| """ | ||
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| print(f"Running NPT MD at T = {temperature} K") |
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The user should have the option to enable or disable the print out, for example by setting a debug flag.
| print( | ||
| f"Both structures have {key_max} above half distribution at temperatures {temperature_left} and {temperature_right}" | ||
| ) | ||
| print("Increasing temperatures...") | ||
| print("-----------------------------------------------------") |
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The user should have the option to enable or disable the print out, for example by setting a debug flag.
| print( | ||
| f"Left structure has {key_max} above half distribution at temperature {temperature_left}, right structure below at temperature {temperature_right}" | ||
| ) | ||
| print("Decreasing temperatures...") | ||
| print("-----------------------------------------------------") |
There was a problem hiding this comment.
The user should have the option to enable or disable the print out, for example by setting a debug flag.
| print( | ||
| f"Both structures have {key_max} below half distribution at temperatures {temperature_left} and {temperature_right}" | ||
| ) | ||
| print("Decreasing temperatures...") | ||
| print("-----------------------------------------------------") |
There was a problem hiding this comment.
The user should have the option to enable or disable the print out, for example by setting a debug flag.
| structure_left = structure_after_minimization | ||
| structure_right = _next_calc( | ||
| structure=structure_after_minimization, | ||
| print("Running at the highest temperature") |
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The user should have the option to enable or disable the print out, for example by setting a debug flag.
| temperature_step = temperature_right - temperature_left | ||
| return int(round(temperature_left)) | ||
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| print(f"Melting point estimated at T = {temperature_left} K") |
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The user should have the option to enable or disable the print out, for example by setting a debug flag.
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