add numerical polarizability #33
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felipeZ
requested changes
Mar 29, 2021
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@rubengerritsen good job!
I am missing some tests for the new functionality that you have introduced.
| b = [self.dE, -self.dE, 0.0] | ||
| a = [b, b, b] | ||
| perm = [element for element in itertools.product(*a)] | ||
| perm = [s for s in perm if all(s) == False] |
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comparing to bool is usually not recommended, instead you can do the following:
perm = [s for s in perm if not all(s)]| self.dE = dE | ||
| self.path = path_to_simulations | ||
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| def mkfldr(self, path: str): |
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Do you want to raise an error whenever the directory already exists? what kind of errors are you trying to catch?
I think that you are looking for something like:
os.makedirs(name, exist_ok=True)or
from pathlib import Path
Path(name).mkdir(parents=True, exist_ok=True)
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Start of a tool to compute the numerical polarizability of a molecule in different states.
It still misses tests.