Commit 2207138a authored by Markus Scheidgen's avatar Markus Scheidgen
Browse files

More phonon logging.

parent a77654e7
......@@ -47,7 +47,7 @@ from nomad.datamodel.encyclopedia import (
from nomad.metainfo import MSection
import phonopyparser
import phonopyparser.metainfo
def _pack_log_event(logger, method_name, event_dict):
......@@ -414,28 +414,26 @@ class Calc(Proc):
information in section_encyclopedia as well as the DFT domain metadata.
# Re-create a backend
context = dict(parser=self.parser, step=self.parser)
logger = self.get_logger(**context)
metainfo = phonopyparser.metainfo.m_env
backend = Backend(metainfo, logger=logger, domain="dft")
# Open the archive of the phonon calculation.
upload_files = StagingUploadFiles(self.upload_id, is_authorized=lambda: True)
with upload_files.read_archive(self.calc_id) as archive:
arch = query_archive(archive, {self.calc_id: self.calc_id})[self.calc_id]
phonon_archive = EntryArchive.m_from_dict(arch)
# Save Archive contents, metadata and logs from the old entry
backend.entry_archive = phonon_archive
self._parser_backend = backend
self._entry_metadata = backend.entry_archive.section_metadata
self._entry_metadata = phonon_archive.section_metadata
self._calc_proc_logs = phonon_archive.processing_logs
# Re-create a backend
context = dict(parser=self.parser, step=self.parser)
metainfo = phonopyparser.metainfo.m_env
self._parser_backend = Backend(metainfo, logger=logger, domain="dft")
self._parser_backend.entry_archive = phonon_archive
# Read in the first referenced calculation. The reference is given as
# an absolute path which needs to be converted into a path that is
# relative to upload root.
scc = backend.entry_archive.section_run[0].section_single_configuration_calculation[0]
scc = self._parser_backend.entry_archive.section_run[0].section_single_configuration_calculation[0]
relative_ref = scc.section_calculation_to_calculation_refs[0].calculation_to_calculation_external_url
ref_id = upload_files.calc_id(relative_ref)
with upload_files.read_archive(ref_id) as archive:
......@@ -446,7 +444,7 @@ class Calc(Proc):
ref_enc_method = ref_archive.section_metadata.encyclopedia.method
if ref_enc_method is None or len(ref_enc_method) == 0 or ref_enc_method.functional_type is None:
raise ValueError("No method information available in referenced calculation.")
backend.entry_archive.section_metadata.encyclopedia.method = ref_enc_method
self._parser_backend.entry_archive.section_metadata.encyclopedia.method = ref_enc_method
# Overwrite old entry with new data. The metadata is updated with
# new timestamp and method details taken from the referenced
......@@ -458,6 +456,10 @@ class Calc(Proc):
self._entry_metadata.encyclopedia.status = EncyclopediaMetadata.status.type.success
except Exception as e:
logger.error("Could not retrieve method information for phonon calculation.", exc_info=e)
if self._entry_metadata is None:
self._entry_metadata.processed = False
if self._entry_metadata.encyclopedia is None:
self._entry_metadata.encyclopedia = EncyclopediaMetadata()
Markdown is supported
0% or .
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment