Commits (1)
......@@ -18,28 +18,32 @@ import gzip
import bz2
import lzma
from nomadcore.baseclasses import ParserInterface
import nomadcore.baseclasses
from vaspparser.parser_vasprun import parserInfo
from vaspparser.parser_vasprun import VasprunContext, XmlParser, parserInfo
from .metainfo import m_env
from vaspparser.parser_vasprun import VasprunContext, XmlParser, parser_info
from nomad.parsing.parser import MatchingParser
from vaspparser.parser_outcar import VaspOutcarParser
from nomad.parsing.legacy import CoEInterfaceParser
class VASPRunMainParser:
The main parser class that is called for all run types. Parses the VASP
.xml output files.
def __init__(self, parser_context):
self.parser_context = parser_context
class VASPParser(MatchingParser):
def __init__(self):
name='parsers/vasp', code_name='VASP', code_homepage='',
r'^\s*<\?xml version="1\.0" encoding="ISO-8859-1"\?>\s*'
r'?\s*<i name="program" type="string">\s*vasp\s*</i>'
supported_compressions=['gz', 'bz2', 'xz']
def run(self, filepath, logger=None):
self._metainfo_env = m_env
super_context = VasprunContext(logger=logger)
def parse(self, filepath):
# the nomadcore.baseclasses.logger is set for each parsing run
superContext = VasprunContext(logger=nomadcore.baseclasses.logger)
parser = XmlParser(parserInfo, superContext)
backend = self.parser_context.super_backend
parser = XmlParser(parser_info, super_context, metainfo_env=m_env)
open_file = open
if filepath.endswith('.gz'):
......@@ -49,46 +53,5 @@ class VASPRunMainParser:
elif filepath.endswith('.xz'):
open_file =
parser.parse(os.path.abspath(filepath), open_file(filepath, 'rt'), backend)
class VASPRunParserInterface(ParserInterface):
This class handles the initial setup before any parsing can happen. It
determines which version of BigDFT was used to generate the output and then
sets up a correct main parser.
After the implementation has been setup, you can parse the files with
def __init__(
metainfo_to_keep=None, backend=None, default_units=None,
metainfo_units=None, debug=True, log_level=logging.ERROR, store=True):
super(VASPRunParserInterface, self).__init__(
metainfo_to_keep, backend, default_units, metainfo_units, debug, log_level, store)
def setup_version(self):
Setups the version by looking at the output file and the version
specified in it.
# Setup the root folder to the fileservice that is used to access files
dirpath, filename = os.path.split(self.parser_context.main_file)
dirpath = os.path.abspath(dirpath)
self.parser_context.file_service.set_file_id(filename, "output")
self.main_parser = VASPRunMainParser(self.parser_context)
def get_metainfo_filename(self):
return "vasp.nomadmetainfo.json"
def get_parser_info(self):
return parserInfo
class VASPRunParser(CoEInterfaceParser):
def __init__(self):
parser.parse(os.path.abspath(filepath), open_file(filepath, 'rt'))
return parser.root_section
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