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Vasprun forces for single atom #248

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knc6 opened this issue Jul 18, 2022 · 0 comments
Open

Vasprun forces for single atom #248

knc6 opened this issue Jul 18, 2022 · 0 comments

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@knc6
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knc6 commented Jul 18, 2022

This module gives error for (JVASP-7762):
ValueError: could not convert string to float: '.'
def all_forces(self): """Get all forces.""" forces = [] for m in self.ionic_steps: print(m["varray"][0]["v"]) force = np.array( [[float(j) for j in i.split()] for i in m["varray"][0]["v"]] ) forces.append(force) return np.array(forces)

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