Printing stuff

FAIRmat-NFDI · Sep 27, 2024 · 0934e08 · 0934e08 · github-actions · Sep 27, 2024
1 parent dea8302
commit 0934e08
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Showing 2 changed files with 45 additions and 42 deletions.
diff --git a/src/nomad_parser_wannier90/parsers/parser.py b/src/nomad_parser_wannier90/parsers/parser.py
@@ -546,45 +546,47 @@ def parse(
                     required=MetadataRequired(include=['entry_id', 'mainfile']),
                 ).data
                 metadata = [[sid['entry_id'], sid['mainfile']] for sid in search_ids]
-                if len(metadata) > 1:
-                    for entry_id, mainfile in metadata:
-                        if (
-                            mainfile == filepath_stripped
-                        ):  # we skipped the current parsed mainfile
-                            continue
-                        entry_archive = self.archive.m_context.load_archive(
-                            entry_id, upload_id, None
+                for entry_id, mainfile in metadata:
+                    if (
+                        mainfile == filepath_stripped
+                    ):  # we skipped the current parsed mainfile
+                        continue
+                    entry_archive = self.archive.m_context.load_archive(
+                        entry_id, upload_id, None
+                    )
+                    if dft_path == mainfile:
+                        dft_archive = entry_archive
+
+                        # ! 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
+                        print(self._child_archives)
+                        dft_plus_tb_archive = self._child_archives.get(
+                            'DFTPlusTB_workflow'
                         )
-                        if dft_path == mainfile:
-                            dft_archive = entry_archive
-
-                            # ! 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(
-                                'DFTPlusTB_workflow'
-                            )
-                            dft_plus_tb = parse_dft_plus_tb_workflow(
-                                dft_archive=dft_archive, tb_archive=self.archive
-                            )
-                            dft_plus_tb_archive.workflow2 = dft_plus_tb
-                            break
+                        dft_plus_tb = parse_dft_plus_tb_workflow(
+                            dft_archive=dft_archive, tb_archive=self.archive
+                        )
+                        print(dft_plus_tb_archive, dft_plus_tb)
+                        dft_plus_tb_archive.workflow2 = dft_plus_tb
+                        print(dft_plus_tb_archive)
+                        break
             except Exception:
                 logger.warning('Could not resolve the DFT+TB workflow for Wannier90.')
diff --git a/src/nomad_parser_wannier90/parsers/utils/utils.py b/src/nomad_parser_wannier90/parsers/utils/utils.py
@@ -55,14 +55,15 @@ def parse_dft_plus_tb_workflow(
     """
     dft_plus_tb = DFTPlusTB()
 
+    print(dft_archive, tb_archive)
     if not dft_archive.workflow2 or not tb_archive.workflow2:
         return
 
     dft_task = dft_archive.workflow2
     tb_task = tb_archive.workflow2
-
-    dft_plus_tb.inputs = dft_task.inputs[0]
-    dft_plus_tb.outputs = tb_task.outputs[-1]
+    print(dft_task, tb_task, dft_task.inputs, tb_task.outputs)
+    dft_plus_tb.inputs = dft_task.m_xpath('inputs[0]', dict=False)
+    dft_plus_tb.outputs = tb_task.m_xpath('outputs[-1]', dict=False)
     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	219	33	85%	8–9, 215, 269–270, 310, 367–368, 385, 402, 419, 475–478, 508, 539–590
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, 56–72
src/nomad_parser_wannier90/schema_packages
__init__.py	8	2	75%	9–11
package.py	5	5	0%	1–11
TOTAL	514	106	79%