A series of Python3 script to lower the barrier of computing and simulating molecular and material systems.
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def poscar2gen(input): |
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fname = input.split(".") |
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vx = [] |
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vy = [] |
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vz = [] |
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with open(input, 'r') as f: |
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next(f) |
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next(f) |
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for i in range(3): |
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arr = next(f).split() |
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vx.append(arr[0]) |
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vy.append(arr[1]) |
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vz.append(arr[2]) |
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elem_type = next(f).split() |
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elem_num = next(f).split()
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