Révision 2 ase/calculators/vasp.py
| vasp.py (revision 2) | ||
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] |
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class Vasp(Calculator): |
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def __init__(self, restart=None, output_template='vasp', track_output=False, |
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def __init__(self, restart=None, output_template='vasp', track_output=False, write_input = True,
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**kwargs): |
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self.bool_write_input = write_input |
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self.name = 'Vasp' |
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self.float_params = {}
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self.exp_params = {}
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| ... | ... | |
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from ase.io.vasp import write_vasp |
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self.initialize(atoms) |
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write_vasp('POSCAR', self.atoms_sorted, symbol_count = self.symbol_count)
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self.write_incar(atoms) |
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self.write_potcar() |
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self.write_kpoints() |
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if self.bool_write_input: |
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self.write_incar(atoms) |
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self.write_potcar() |
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self.write_kpoints() |
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self.write_sort_file() |
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# Execute VASP |
Formats disponibles : Unified diff