Commits (2)
from .LammpsParser import LammpsParser
\ No newline at end of file
from .metainfo import m_env
from nomad.parsing.parser import FairdiParser
from lammpsparser.lammps_parser import LammpsOutput
class LammpsParser(FairdiParser):
def __init__(self):
super().__init__(
name='parsers/lammps', code_name='lammps', code_homepage='https://lammps.sandia.gov/',
domain='dft', mainfile_contents_re=r'^LAMMPS')
def parse(self, filepath, archive, logger=None):
self._metainfo_env = m_env
parser = LammpsOutput(filepath, archive, logger)
parser.parse()
# Copyright 2016-2018 Markus Scheidgen
# Licensed under the Apache License, Version 2.0 (the "License");
# you may not use this file except in compliance with the License.
# You may obtain a copy of the License at
#
# http://www.apache.org/licenses/LICENSE-2.0
#
# Unless required by applicable law or agreed to in writing, software
# distributed under the License is distributed on an "AS IS" BASIS,
# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
# See the License for the specific language governing permissions and
# limitations under the License.
import sys
import json
from lammpsparser import LammpsParser
if __name__ == "__main__":
archive = LammpsParser.main(sys.argv[1])
json.dump(archive.m_to_dict(), sys.stdout, indent=2)
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