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Modification of the structure to lammps format (aiidaplugins#70)
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* Removing ase dependency on how the structure string is written.

Moving the parsing functions to the actual parser folder to make the structure cleaner.

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Co-authored-by: Jonathan Chico <[email protected]>
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JPchico and Jonathan Chico authored May 7, 2023
1 parent 0086836 commit 2c1cfb9
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4 changes: 2 additions & 2 deletions aiida_lammps/calculations/base.py
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from aiida.common import datastructures, exceptions
from aiida.engine import CalcJob

from aiida_lammps.common.generate_structure import generate_lammps_structure
from aiida_lammps.common.input_generator import generate_input_file
from aiida_lammps.data.potential import LammpsPotentialData
from aiida_lammps.data.trajectory import LammpsTrajectory
from aiida_lammps.parsers.inputfile import generate_input_file
from aiida_lammps.parsers.utils import generate_lammps_structure


class LammpsBaseCalculation(CalcJob):
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Empty file removed aiida_lammps/common/__init__.py
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360 changes: 0 additions & 360 deletions aiida_lammps/common/raw_parsers.py

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