Added more NOMAD parsers.

charmmparser.egg-info/PKG-INFO

+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

charmmparser.egg-info/SOURCES.txt

+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

charmmparser.egg-info/dependency_links.txt

+

charmmparser.egg-info/requires.txt

+nomadcore
+nomad

charmmparser.egg-info/top_level.txt

+charmmparser

charmmparser/CHARMMCommon.py

+# 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
+
+

charmmparser/__init__.py

+from .CHARMMParser import CharmmParserInterface as CharmmParser
\ No newline at end of file

charmmparser/metainfo/__init__.py

+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

setup.py

+# 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()