Add workflow normalization

FAIRmat-NFDI · Sep 27, 2024 · 0eca54e · 0eca54e · github-actions · Sep 27, 2024
1 parent 258398a
commit 0eca54e
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Showing 2 changed files with 5 additions and 9 deletions.
diff --git a/src/nomad_parser_wannier90/parsers/parser.py b/src/nomad_parser_wannier90/parsers/parser.py
@@ -525,8 +525,6 @@ def parse(
         # Workflow section
         workflow = SinglePoint()
         workflow.normalize(archive=archive, logger=logger)
-        print('TB')
-        print(workflow)
         archive.workflow2 = workflow
 
         # TODO extend to handle DFT+TB workflows using `self._dft_codes`

diff --git a/src/nomad_parser_wannier90/parsers/utils/utils.py b/src/nomad_parser_wannier90/parsers/utils/utils.py
@@ -60,13 +60,11 @@ def parse_dft_plus_tb_workflow(
 
     dft_task = dft_archive.workflow2
     tb_task = tb_archive.workflow2
-    print(dft_task, tb_task, dft_task.inputs, tb_task.outputs)
-    print(dft_task.m_xpath('inputs'), dft_task.m_xpath('inputs', dict=False))
-    print(dft_task.m_xpath('inputs[0]'), dft_task.m_xpath('inputs[0]', dict=False))
-    print(tb_task.m_xpath('outputs'), dft_task.m_xpath('outputs', dict=False))
-    print(tb_task.m_xpath('outputs[-1]'), dft_task.m_xpath('outputs[-1]', dict=False))
-    dft_plus_tb.inputs = dft_task.m_xpath('inputs[0]', dict=False)
-    dft_plus_tb.outputs = tb_task.m_xpath('outputs[-1]', dict=False)
+
+    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),
File	Stmts	Miss	Cover	Missing
src/nomad_parser_wannier90
__init__.py	4	2	50%	3–4
_version.py	11	2	82%	5–6
src/nomad_parser_wannier90/parsers
__init__.py	10	2	80%	24–26
band_parser.py	51	15	71%	4, 24, 50–51, 73–74, 77–78, 85–89, 98–99, 104–105
dos_parser.py	18	1	94%	13
hr_parser.py	48	9	81%	4, 28, 46–47, 59–60, 94–96
parser.py	217	30	86%	8–9, 215, 269–270, 310, 367–368, 385, 402, 419, 475–478, 508, 540–588
win_parser.py	108	20	81%	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.py	31	15	52%	4, 35–37, 56–73
src/nomad_parser_wannier90/schema_packages
__init__.py	8	2	75%	9–11
package.py	5	5	0%	1–11
TOTAL	512	103	80%