vaspparser/__init__.py

@@ -18,13 +18,15 @@ import gzip
 import bz2
 import lzma
 
+from nomad.datamodel import EntryArchive
+
 from .metainfo import m_env
 from vaspparser.parser_vasprun import VasprunContext, XmlParser, parser_info
-from nomad.parsing.parser import MatchingParser
+from nomad.parsing.parser import FairdiParser
 from vaspparser.parser_outcar import VaspOutcarParser
 
 
-class VASPParser(MatchingParser):
+class VASPParser(FairdiParser):
     def __init__(self):
         super().__init__(
             name='parsers/vasp', code_name='VASP', code_homepage='https://www.vasp.at/',
@@ -38,7 +40,7 @@ class VASPParser(MatchingParser):
             supported_compressions=['gz', 'bz2', 'xz']
         )
 
-    def run(self, filepath, logger=None):
+    def parse(self, filepath, archive, logger=None):
         self._metainfo_env = m_env
 
         super_context = VasprunContext(logger=logger)
@@ -53,5 +55,4 @@ class VASPParser(MatchingParser):
         elif filepath.endswith('.xz'):
             open_file = lzma.open
 
-        parser.parse(os.path.abspath(filepath), open_file(filepath, 'rt'))
-        return parser.root_section
+        parser.parse(os.path.abspath(filepath), open_file(filepath, 'rt'), archive)

vaspparser/__main__.py

+# 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 vaspparser import VASPParser
+
+if __name__ == "__main__":
+    archive = VASPParser.main(sys.argv[1])
+    json.dump(archive.m_to_dict(), sys.stdout, indent=2)
\ No newline at end of file

vaspparser/parser_vasprun.py

@@ -954,13 +954,13 @@ class XmlParser(object):
         self.tagSections = {}
         self.metainfo_env = metainfo_env
 
-    def parse(self, main_file_uri, f_in):
+    def parse(self, main_file_uri, f_in, archive):
         if self.path:
             raise Exception(
                 "Parse of %s called with non empty path, parse already in progress?" % main_file_uri)
         self.main_file_uri = main_file_uri
         self.f_in = f_in
-        self.root_section = msection_run()
+        self.root_section = archive.m_create(msection_run)
         self.super_context.parser = self
         # there are invalid characters like esc in the files, we do not want to crash on them
         xml_parser = MyXMLParser()