Commit 7e8420af authored by Markus Scheidgen's avatar Markus Scheidgen

Added more NOMAD parsers.

parent 94ea64b4
Metadata-Version: 1.0
Name: charmmparser
Version: 0.1
Summary: NOMAD parser implementation for Charmm.
Home-page: UNKNOWN
Author: UNKNOWN
Author-email: UNKNOWN
License: APACHE 2.0
Description: UNKNOWN
Platform: UNKNOWN
README.md
setup.py
./charmmparser/CHARMMCommon.py
./charmmparser/CHARMMDictionary.py
./charmmparser/CHARMMParser.py
./charmmparser/__init__.py
./charmmparser.egg-info/PKG-INFO
./charmmparser.egg-info/SOURCES.txt
./charmmparser.egg-info/dependency_links.txt
./charmmparser.egg-info/requires.txt
./charmmparser.egg-info/top_level.txt
\ No newline at end of file
# Copyright 2018-2018 Berk Onat
#
# 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 logging
import os
PARSERNAME = "CHARMM"
PROGRAMNAME = "charmm"
PARSERVERSION = "0.0.1"
PARSERMETANAME = PARSERNAME.lower()
PARSERTAG = 'x_' + PARSERMETANAME
PARSER_INFO_DEFAULT = {
'name' : PARSERMETANAME+'-parser',
'version': PARSERVERSION
}
META_INFO_PATH = os.path.normpath(os.path.join(
os.path.dirname(os.path.abspath(__file__)),
"../../../../nomad-meta-info/meta_info/nomad_meta_info/"+PARSERMETANAME+".nomadmetainfo.json"))
LOGGER = logging.getLogger("nomad."+PROGRAMNAME+"Parser")
def set_excludeList(self):
"""Sets the exclude list for x_
Returns:
the list of names
"""
excludelist = [
PARSERTAG+'_mdin_verbatim_writeout',
PARSERTAG+'_dumm_text',
PARSERTAG+'_dummy',
PARSERTAG+'_mdin_wt'
]
excludelist.extend([PARSERTAG+'_mdin_file_%s' % fileNL.lower() for fileNL in self.fileDict.keys()])
excludelist.extend([PARSERTAG+'_mdin_%s' % cntrlNL.lower() for cntrlNL in self.cntrlDict.keys()])
excludelist.extend([PARSERTAG+'_mdin_%s' % ewaldNL.lower() for ewaldNL in self.ewaldDict.keys()])
excludelist.extend([PARSERTAG+'_mdin_%s' % qmmmNL.lower() for qmmmNL in self.qmmmDict.keys()])
return excludelist
def set_includeList():
"""Sets the include list for x_
Returns:
the list of names
"""
includelist = []
return includelist
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from .CHARMMParser import CharmmParserInterface as CharmmParser
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import sys
from nomad.metainfo import Environment
from nomad.metainfo.legacy import LegacyMetainfoEnvironment
import charmmparser.metainfo.charmm
import nomad.datamodel.metainfo.common
import nomad.datamodel.metainfo.public
import nomad.datamodel.metainfo.general
m_env = LegacyMetainfoEnvironment()
m_env.m_add_sub_section(Environment.packages, sys.modules['charmmparser.metainfo.charmm'].m_package) # type: ignore
m_env.m_add_sub_section(Environment.packages, sys.modules['nomad.datamodel.metainfo.common'].m_package) # type: ignore
m_env.m_add_sub_section(Environment.packages, sys.modules['nomad.datamodel.metainfo.public'].m_package) # type: ignore
m_env.m_add_sub_section(Environment.packages, sys.modules['nomad.datamodel.metainfo.general'].m_package) # type: ignore
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# Copyright 2015-2018 Berk Onat
#
# 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.
from setuptools import setup, find_packages
def main():
setup(
name='charmmparser',
version='0.1',
description='NOMAD parser implementation for Charmm.',
license='APACHE 2.0',
package_dir={'': './'},
packages=find_packages(),
install_requires=[
'nomadcore',
'nomad'
],
)
if __name__ == '__main__':
main()
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