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Fix parsing DFTPlusTB
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JosePizarro3 committed Sep 27, 2024
1 parent 8a5f431 commit 2c6fc54
Showing 1 changed file with 4 additions and 5 deletions.
9 changes: 4 additions & 5 deletions src/nomad_parser_wannier90/parsers/utils/utils.py
Original file line number Diff line number Diff line change
Expand Up @@ -60,16 +60,15 @@ def parse_dft_plus_tb_workflow(

dft_task = dft_archive.workflow2
tb_task = tb_archive.workflow2
dft_plus_tb.tasks = [
TaskReference(task=dft_task),
TaskReference(task=tb_task),
]

# Check if main input and output of the `DFTPlusTB` workflow exist
if not dft_task.m_xpath('inputs[0]') or not tb_task.m_xpath('outputs[-1]'):
return dft_plus_tb
dft_plus_tb.inputs = [dft_task.inputs[0]]
dft_plus_tb.outputs = [tb_task.outputs[-1]]

dft_plus_tb.tasks = [
TaskReference(task=dft_task),
TaskReference(task=tb_task),
]

return dft_plus_tb

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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.py2153086%8–9, 208, 262–263, 303, 360–361, 378, 395, 412, 468–471, 501, 533–581
   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.py311552%4, 35–37, 56–74
src/nomad_parser_wannier90/schema_packages
   __init__.py8275%9–11
   package.py550%1–11
TOTAL51010380% 

Tests Skipped Failures Errors Time
2 0 💤 0 ❌ 0 🔥 14.473s ⏱️

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