Skip to content

Commit

Permalink
Comment out dft_cell vs tb_cell comparison
Browse files Browse the repository at this point in the history
  • Loading branch information
JosePizarro3 committed Sep 27, 2024
1 parent 8dc61ee commit dea8302
Showing 1 changed file with 18 additions and 17 deletions.
35 changes: 18 additions & 17 deletions src/nomad_parser_wannier90/parsers/parser.py
Original file line number Diff line number Diff line change
Expand Up @@ -558,23 +558,24 @@ def parse(
if dft_path == mainfile:
dft_archive = entry_archive

# check if the simulation cell is the same
dft_cell = dft_archive.m_xpath(
'data.model_system[-1].cell[0]'
)
tb_cell = self.archive.m_xpath(
'data.model_system[-1].cell[0]'
)
if dft_cell is not None and tb_cell is not None:
if dft_cell != tb_cell:
logger.warning(
'The DFT and TB cells do not coincide. We might be connecting wrongly the DFT and TB tasks.'
)
else:
logger.warning(
'Could not resolve the DFT and TB cells.'
)
return
# ! commented out for now, until VASP parser is ready
# # check if the simulation cell is the same
# dft_cell = dft_archive.m_xpath(
# 'data.model_system[-1].cell[0]'
# )
# tb_cell = self.archive.m_xpath(
# 'data.model_system[-1].cell[0]'
# )
# if dft_cell is not None and tb_cell is not None:
# if dft_cell != tb_cell:
# logger.warning(
# 'The DFT and TB cells do not coincide. We might be connecting wrongly the DFT and TB tasks.'
# )
# else:
# logger.warning(
# 'Could not resolve the DFT and TB cells.'
# )
# return

# Parse the workflow information
dft_plus_tb_archive = self._child_archives.get(
Expand Down

1 comment on commit dea8302

@github-actions
Copy link

Choose a reason for hiding this comment

The reason will be displayed to describe this comment to others. Learn more.

Coverage

Coverage Report
FileStmtsMissCoverMissing
src/nomad_parser_wannier90
   __init__.py4250%3–4
   _version.py11282%5–6
src/nomad_parser_wannier90/parsers
   __init__.py10280%24–26
   band_parser.py511571%4, 24, 50–51, 73–74, 77–78, 85–89, 98–99, 104–105
   dos_parser.py18194%13
   hr_parser.py48981%4, 28, 46–47, 59–60, 94–96
   parser.py2173186%8–9, 215, 269–270, 310, 367–368, 385, 402, 419, 475–478, 508, 539–588
   win_parser.py1082081%5, 35–36, 65, 162, 169–171, 210, 221–222, 252–255, 262, 264–265, 269, 286–290
src/nomad_parser_wannier90/parsers/utils
   utils.py291355%4, 35–37, 56–71
src/nomad_parser_wannier90/schema_packages
   __init__.py8275%9–11
   package.py550%1–11
TOTAL51010280% 

Tests Skipped Failures Errors Time
2 0 💤 0 ❌ 0 🔥 14.332s ⏱️

Please sign in to comment.